4-hydroxy-N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 495277
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1c(c(C(=O)NC(CN2CCCC2)c2ccccc2)cnc1c1ccncc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccncc1)NC(c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C22H23N5O2/c28-21(18-14-24-20(26-22(18)29)17-8-10-23-11-9-17)25-19(15-27-12-4-5-13-27)16-6-2-1-3-7-16/h1-3,6-11,14,19H,4-5,12-13,15H2,(H,25,28)(H,24,26,29)
• InChIKey: QXOMTTKIGWUUQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.7972765
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.79974914
• LogD (pH = 7.4): 2.5802717
• Log P: 3.3369715
• 摩尔折射率: 122.0889 cm^3
• 极化性: 42.803005 Å^3
• 极化表面积: 91.24 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: 6
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.99
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6