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

• ChemBase编号: 779670
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: n1c(c(C(=O)N[C@H](c2ncccc2C)C)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C18H17N5O2/c1-11-6-5-9-20-15(11)12(2)22-17(24)13-10-21-16(23-18(13)25)14-7-3-4-8-19-14/h3-10,12H,1-2H3,(H,22,24)(H,21,23,25)/t12-/m0/s1
• InChIKey: SPKBWWUYVOYMNI-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.614841
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1887996
• LogD (pH = 7.4): 3.2361684
• Log P: 3.2370794
• 摩尔折射率: 103.3426 cm^3
• 极化性: 35.517826 Å^3
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.62
• LOG S: -1.73
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 4