N-cyclohexyl-3-{[(isoquinolin-5-yl)carbamoyl]amino}propanamide

• ChemBase编号: 749308
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(Nc1c2c(cncc2)ccc1)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(Nc1cccc2c1ccnc2)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C19H24N4O2/c24-18(22-15-6-2-1-3-7-15)10-12-21-19(25)23-17-8-4-5-14-13-20-11-9-16(14)17/h4-5,8-9,11,13,15H,1-3,6-7,10,12H2,(H,22,24)(H2,21,23,25)
• InChIKey: IXSFBFCIXDOMOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[(isoquinolin-5-yl)carbamoyl]amino}propanamide
• IUPAC传统名: N-cyclohexyl-3-{[(isoquinolin-5-yl)carbamoyl]amino}propanamide
• 别名: N~1~-cyclohexyl-N~3~-[(isoquinolin-5-ylamino)carbonyl]-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 12.878241
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7465472
• LogD (pH = 7.4): 1.8031061
• Log P: 1.8038911
• 摩尔折射率: 97.3048 cm^3
• 极化性: 38.164818 Å^3
• 极化表面积: 83.12 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: 3
• 质子供体: 3
• Log P: 1.95
• LOG S: -3.35
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5