[(3,5-dichloropyridin-4-yl)methyl][3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 822542
• 分子式: C18H19Cl2N5
• 平均质量: 376.28296
• 单一同位素质量: 375.10175099
• SMILES: c1(CN(Cc2cnccc2)CCCn2cncc2)c(Cl)cncc1Cl
• Canonical SMILES: Clc1cncc(c1CN(Cc1cccnc1)CCCn1ccnc1)Cl
• InChI: InChI=1S/C18H19Cl2N5/c19-17-10-23-11-18(20)16(17)13-25(12-15-3-1-4-21-9-15)7-2-6-24-8-5-22-14-24/h1,3-5,8-11,14H,2,6-7,12-13H2
• InChIKey: JCSCFWBIQYQDBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dichloropyridin-4-yl)methyl][3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(3,5-dichloropyridin-4-yl)methyl][3-(imidazol-1-yl)propyl](pyridin-3-ylmethyl)amine
• 别名: N-[(3,5-dichloropyridin-4-yl)methyl]-3-(1H-imidazol-1-yl)-N-(pyridin-3-ylmethyl)propan-1-amine

理论计算性质

Provided by Chembridge

• LOG S: -1.81
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 2.54

JChem

• 摩尔折射率: 101.315 cm^3
• 极化性: 38.966846 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0044149
• LogD (pH = 7.4): 2.2786713
• Log P: 2.3787467