5-({5-propyl-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: 744833
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1c[nH]c(=O)[nH]c1=O)nc[nH]2
• InChI: InChI=1S/C18H24N6O3/c1-2-6-24-7-3-13-14(21-11-20-13)18(24)4-8-23(9-5-18)16(26)12-10-19-17(27)22-15(12)25/h10-11H,2-9H2,1H3,(H,20,21)(H2,19,22,25,27)
• InChIKey: PNLLANGQZDQDMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({5-propyl-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: 5-({5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[(5-propyl-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: 9.024905
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.378243
• LogD (pH = 7.4): -1.8356122
• Log P: -1.4318252
• 摩尔折射率: 98.7654 cm^3
• 极化性: 37.48364 Å^3
• 极化表面积: 110.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.37
• LOG S: -2.91
• 极化表面积: 117.95 Å^2
• 可自由旋转的化学键: 3