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

• ChemBase编号: 450816
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1c(c(C(=O)N[C@H](c2cc(OC)ccc2)C)cnc1c1cnccc1)O
• Canonical SMILES: COc1cccc(c1)[C@@H](NC(=O)c1cnc(nc1O)c1cccnc1)C
• InChI: InChI=1S/C19H18N4O3/c1-12(13-5-3-7-15(9-13)26-2)22-18(24)16-11-21-17(23-19(16)25)14-6-4-8-20-10-14/h3-12H,1-2H3,(H,22,24)(H,21,23,25)/t12-/m0/s1
• InChIKey: GFFSUYNEYDVRRF-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.74725
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1067493
• LogD (pH = 7.4): 3.1144383
• Log P: 3.1147306
• 摩尔折射率: 107.7406 cm^3
• 极化性: 37.161457 Å^3

Provided by Chembridge

• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.95