N-[(3R,4R)-3-hydroxy-1-(isoquinolin-1-yl)piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 620974
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: N1(c2c3c(ccn2)cccc3)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)c1nccc2c1cccc2
• InChI: InChI=1S/C19H19N5O2/c25-17-12-24(18-14-4-2-1-3-13(14)5-7-22-18)10-6-15(17)23-19(26)16-11-20-8-9-21-16/h1-5,7-9,11,15,17,25H,6,10,12H2,(H,23,26)/t15-,17-/m1/s1
• InChIKey: HADHYBBALMJSCV-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(isoquinolin-1-yl)piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(isoquinolin-1-yl)piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-isoquinolin-1-ylpiperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500868
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.46613467
• LogD (pH = 7.4): 0.5127054
• Log P: 0.59196115
• 摩尔折射率: 97.0008 cm^3
• 极化性: 37.810814 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.16
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3