N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 514631
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1c(c(C(=O)NCCN2c3c(CC2)cccc3)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H19N5O2/c26-19(22-9-11-25-10-7-14-4-1-2-6-17(14)25)16-13-23-18(24-20(16)27)15-5-3-8-21-12-15/h1-6,8,12-13H,7,9-11H2,(H,22,26)(H,23,24,27)
• InChIKey: OWDFFHQZCLWZIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.750842
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1881893
• LogD (pH = 7.4): 3.2031138
• Log P: 3.2034984
• 摩尔折射率: 114.0732 cm^3
• 极化性: 38.661457 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.7
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5