5-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3,6-trimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 522373
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(c(=O)n(c(=O)n(c1C)C)C)c1c2c(nc(c1)NCCN(C)C)[nH]cc2
• Canonical SMILES: CN(CCNc1nc2[nH]ccc2c(c1)c1c(C)n(C)c(=O)n(c1=O)C)C
• InChI: InChI=1S/C18H24N6O2/c1-11-15(17(25)24(5)18(26)23(11)4)13-10-14(19-8-9-22(2)3)21-16-12(13)6-7-20-16/h6-7,10H,8-9H2,1-5H3,(H2,19,20,21)
• InChIKey: YVVWWEHXXSZKCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3,6-trimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3,6-trimethylpyrimidine-2,4-dione
• 别名: 5-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3,6-trimethylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 14.963258
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2989857
• LogD (pH = 7.4): -0.61400884
• Log P: 0.79665345
• 摩尔折射率: 103.4425 cm^3
• 极化性: 38.413635 Å^3
• 极化表面积: 84.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.63
• 极化表面积: 87.95 Å^2
• 可自由旋转的化学键: 5