N-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

• ChemBase编号: 592154
• 分子式: C17H20ClN5
• 平均质量: 329.8272
• 单一同位素质量: 329.14072335
• SMILES: n12c(c(nc1ccc(c2)Cl)C)CN(C1CC1)Cc1n(ccn1)C
• Canonical SMILES: Clc1ccc2n(c1)c(CN(C1CC1)Cc1nccn1C)c(n2)C
• InChI: InChI=1S/C17H20ClN5/c1-12-15(23-9-13(18)3-6-16(23)20-12)10-22(14-4-5-14)11-17-19-7-8-21(17)2/h3,6-9,14H,4-5,10-11H2,1-2H3
• InChIKey: FVKCPXHBOPFTKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
• 别名: N-[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-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): 0.37847808
• LogD (pH = 7.4): 1.6590697
• Log P: 1.7247723
• 摩尔折射率: 92.7552 cm^3
• 极化性: 35.09722 Å^3
• 极化表面积: 38.36 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: 1.95
• LOG S: -2.26
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 5