1,3-dimethyl-6-({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: 857680
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cc(=O)n(c(=O)n1C)C)nc[nH]2
• InChI: InChI=1S/C20H28N6O3/c1-4-8-26-9-5-14-17(22-13-21-14)20(26)6-10-25(11-7-20)18(28)15-12-16(27)24(3)19(29)23(15)2/h12-13H,4-11H2,1-3H3,(H,21,22)
• InChIKey: ITHFWAQWYDSDPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-({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: 1,3-dimethyl-6-({5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-[(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: 12.955416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8904858
• LogD (pH = 7.4): -1.3368089
• Log P: -0.5869561
• 摩尔折射率: 109.7898 cm^3
• 极化性: 41.14721 Å^3
• 极化表面积: 92.85 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: 1
• Log P: 0.73
• LOG S: -2.74
• 极化表面积: 96.23 Å^2
• 可自由旋转的化学键: 3