N-[(3-chloropyridin-4-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

• ChemBase编号: 606346
• 分子式: C14H17ClN4
• 平均质量: 276.76458
• 单一同位素质量: 276.11417424
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1c(Cl)cncc1
• Canonical SMILES: Clc1cnccc1CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C14H17ClN4/c1-18-7-6-17-14(18)10-19(12-2-3-12)9-11-4-5-16-8-13(11)15/h4-8,12H,2-3,9-10H2,1H3
• InChIKey: SPQBVUBRFREBSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloropyridin-4-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(3-chloropyridin-4-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
• 别名: N-[(3-chloropyridin-4-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0358001
• LogD (pH = 7.4): 1.6477039
• Log P: 1.669425
• 摩尔折射率: 76.2509 cm^3
• 极化性: 29.484539 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 1.66
• LOG S: -1.63
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5