N-methyl-3-(2-{[({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)carbamoyl]amino}phenyl)propanamide

• ChemBase编号: 468732
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)Nc1c(CCC(=O)NC)cccc1
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C20H27N5O2/c1-15-22-11-12-25(15)14-20(9-10-20)13-23-19(27)24-17-6-4-3-5-16(17)7-8-18(26)21-2/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,21,26)(H2,23,24,27)
• InChIKey: SRRGIYJBJKKQGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-{[({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)carbamoyl]amino}phenyl)propanamide
• IUPAC传统名: N-methyl-3-(2-{[({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)carbamoyl]amino}phenyl)propanamide
• 别名: N-methyl-3-[2-({[({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)amino]carbonyl}amino)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.286157
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.18568426
• LogD (pH = 7.4): 0.9546791
• Log P: 1.1980377
• 摩尔折射率: 105.3256 cm^3
• 极化性: 39.733227 Å^3
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.28
• LOG S: -3.44
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 8