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

• ChemBase编号: 720797
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(c(=O)n(c(=O)n(c1C)C)C)c1c2c(nc(c1)NCc1cnccc1)[nH]cc2
• Canonical SMILES: Cc1c(c2cc(NCc3cccnc3)nc3c2cc[nH]3)c(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C20H20N6O2/c1-12-17(19(27)26(3)20(28)25(12)2)15-9-16(24-18-14(15)6-8-22-18)23-11-13-5-4-7-21-10-13/h4-10H,11H2,1-3H3,(H2,22,23,24)
• InChIKey: JNYFGVOWZAXMBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.962198
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1209089
• LogD (pH = 7.4): 1.2825087
• Log P: 1.2848096
• 摩尔折射率: 107.8791 cm^3
• 极化性: 40.054474 Å^3
• 极化表面积: 94.22 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: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -2.65
• 极化表面积: 97.6 Å^2
• 可自由旋转的化学键: 4