4-hydroxy-N-(2-methoxyethyl)-2-(pyridin-2-yl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 707587
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(C(=O)N(Cc2cnccc2)CCOC)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1O)c1ccccn1)Cc1cccnc1
• InChI: InChI=1S/C19H19N5O3/c1-27-10-9-24(13-14-5-4-7-20-11-14)19(26)15-12-22-17(23-18(15)25)16-6-2-3-8-21-16/h2-8,11-12H,9-10,13H2,1H3,(H,22,23,25)
• InChIKey: LWFZXAZOHKLLIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(2-methoxyethyl)-2-(pyridin-2-yl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(2-methoxyethyl)-2-(pyridin-2-yl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(2-methoxyethyl)-2-pyridin-2-yl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.607133
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0973115
• LogD (pH = 7.4): 2.1688914
• Log P: 2.1701872
• 摩尔折射率: 110.2699 cm^3
• 极化性: 38.137985 Å^3
• 极化表面积: 101.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.24
• LOG S: -1.67
• 极化表面积: 101.33 Å^2
• 可自由旋转的化学键: 7