N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 717788
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C20H27N5O/c1-16-22-9-12-25(16)15-20(6-7-20)14-23-19(26)18(24-10-2-3-11-24)17-5-4-8-21-13-17/h4-5,8-9,12-13,18H,2-3,6-7,10-11,14-15H2,1H3,(H,23,26)
• InChIKey: MPOAJWBPOXNKKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.171057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8429364
• LogD (pH = 7.4): 0.37608442
• Log P: 0.8073413
• 摩尔折射率: 100.7373 cm^3
• 极化性: 39.130737 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -0.84
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7