6-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 724369
• 分子式: C19H22N6O4
• 平均质量: 398.41578
• 单一同位素质量: 398.17025321
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)CC2
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C19H22N6O4/c26-14-9-13(22-18(29)23-14)17(28)24-7-4-19(5-8-24)15-12(20-10-21-15)3-6-25(19)16(27)11-1-2-11/h9-11H,1-8H2,(H,20,21)(H2,22,23,26,29)
• InChIKey: VFTZYEQIDVLRHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-({5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.814286
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3617103
• LogD (pH = 7.4): -1.9352822
• Log P: -1.906948
• 摩尔折射率: 102.3942 cm^3
• 极化性: 38.43116 Å^3
• 极化表面积: 127.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.52
• LOG S: -2.12
• 极化表面积: 135.02 Å^2
• 可自由旋转的化学键: 2