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

• ChemBase编号: 602305
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)CC1N(CCC1)C
• Canonical SMILES: O=C(CC1CCCN1C)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C16H26N4O/c1-13-17-7-9-20(13)12-16(5-6-16)11-18-15(21)10-14-4-3-8-19(14)2/h7,9,14H,3-6,8,10-12H2,1-2H3,(H,18,21)
• InChIKey: XFWONAZNZHZHTJ-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-(1-methylpyrrolidin-2-yl)acetamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-2-(1-methylpyrrolidin-2-yl)acetamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(1-methylpyrrolidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.889376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.0309753
• LogD (pH = 7.4): -2.04031
• Log P: 0.38536412
• 摩尔折射率: 82.9059 cm^3
• 极化性: 32.281902 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.38
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6