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

• ChemBase编号: 458805
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1c(c(C(=O)N[C@@H]2CN(Cc3ccccc3)CCC2)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)N[C@H]1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C22H23N5O2/c28-21(18-13-24-20(26-22(18)29)19-10-4-5-11-23-19)25-17-9-6-12-27(15-17)14-16-7-2-1-3-8-16/h1-5,7-8,10-11,13,17H,6,9,12,14-15H2,(H,25,28)(H,24,26,29)/t17-/m0/s1
• InChIKey: JCEKBDWQHMVNOM-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.634539
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5043921
• LogD (pH = 7.4): 3.2212043
• Log P: 3.7240846
• 摩尔折射率: 121.7169 cm^3
• 极化性: 42.812122 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: 6
• 质子供体: 2
• Log P: 2.34
• LOG S: -4.04
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5