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

• ChemBase编号: 667023
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(c(=O)n(c(=O)n(c1C)C)C)c1c2c(nc(c1)NCCO)[nH]cc2
• Canonical SMILES: OCCNc1nc2[nH]ccc2c(c1)c1c(C)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C16H19N5O3/c1-9-13(15(23)21(3)16(24)20(9)2)11-8-12(17-6-7-22)19-14-10(11)4-5-18-14/h4-5,8,22H,6-7H2,1-3H3,(H2,17,18,19)
• InChIKey: YDHQHXCEGPTCMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-[(2-hydroxyethyl)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-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,3,6-trimethylpyrimidine-2,4-dione
• 别名: 5-{6-[(2-hydroxyethyl)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: 14.870091
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.008264644
• LogD (pH = 7.4): 0.08654473
• Log P: 0.087906905
• 摩尔折射率: 91.7157 cm^3
• 极化性: 33.850075 Å^3
• 极化表面积: 101.56 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: 3
• Log P: 1.53
• LOG S: -2.91
• 极化表面积: 104.94 Å^2
• 可自由旋转的化学键: 4