4-hydroxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 343345
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: C(=O)(c1c(nc(nc1)c1cnccc1)O)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)c1cnc(nc1O)c1cccnc1)C)c1ccccn1
• InChI: InChI=1S/C19H19N5O3/c1-24(16(12-27-2)15-7-3-4-9-21-15)19(26)14-11-22-17(23-18(14)25)13-6-5-8-20-10-13/h3-11,16H,12H2,1-2H3,(H,22,23,25)
• InChIKey: QPXLLHDMESLSAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.735569
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0965018
• LogD (pH = 7.4): 2.1164382
• Log P: 2.1168964
• 摩尔折射率: 109.865 cm^3
• 极化性: 38.131577 Å^3
• 极化表面积: 101.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.13
• LOG S: -1.76
• 极化表面积: 101.33 Å^2
• 可自由旋转的化学键: 6