6-methyl-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: 480316
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)c1c2c(nc(c1)NCc1cnccc1)[nH]cc2
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H16N6O2/c1-10-15(17(25)24-18(26)22-10)13-7-14(23-16-12(13)4-6-20-16)21-9-11-3-2-5-19-8-11/h2-8H,9H2,1H3,(H2,20,21,23)(H2,22,24,25,26)
• InChIKey: KBKFRNJEHZWJGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-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: 6-methyl-5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.902005
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.6704478
• LogD (pH = 7.4): 0.8337586
• Log P: 0.8374575
• 摩尔折射率: 98.0857 cm^3
• 极化性: 36.376858 Å^3
• 极化表面积: 111.8 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: 4
• Log P: 1.25
• LOG S: -1.51
• 极化表面积: 119.32 Å^2
• 可自由旋转的化学键: 4