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

• ChemBase编号: 846147
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)c1c2c(nc(c1)NCCN(C)C)[nH]cc2
• Canonical SMILES: CN(CCNc1cc(c2c(C)[nH]c(=O)[nH]c2=O)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C16H20N6O2/c1-9-13(15(23)21-16(24)19-9)11-8-12(17-6-7-22(2)3)20-14-10(11)4-5-18-14/h4-5,8H,6-7H2,1-3H3,(H2,17,18,20)(H2,19,21,23,24)
• InChIKey: HZJNWEVBTFCKJX-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)-6-methyl-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)-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.934811
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.7466466
• LogD (pH = 7.4): -1.062624
• Log P: 0.087567054
• 摩尔折射率: 93.6491 cm^3
• 极化性: 34.73622 Å^3
• 极化表面积: 102.15 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: 4
• Log P: 1.05
• LOG S: -2.49
• 极化表面积: 109.67 Å^2
• 可自由旋转的化学键: 5