7-chloro-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}quinolin-4-amine

• ChemBase编号: 840678
• 分子式: C21H24ClN5
• 平均质量: 381.90176
• 单一同位素质量: 381.17202347
• SMILES: c1(N2CCN(CCC2)C)c(CNc2c3c(cc(cc3)Cl)ncc2)cccn1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNc1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C21H24ClN5/c1-26-10-3-11-27(13-12-26)21-16(4-2-8-24-21)15-25-19-7-9-23-20-14-17(22)5-6-18(19)20/h2,4-9,14H,3,10-13,15H2,1H3,(H,23,25)
• InChIKey: DQWJNNRPXNJCKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}quinolin-4-amine
• IUPAC传统名: 7-chloro-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}quinolin-4-amine
• 别名: 7-chloro-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}quinolin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.80527264
• LogD (pH = 7.4): 2.0315206
• Log P: 3.3241048
• 摩尔折射率: 113.0912 cm^3
• 极化性: 43.476093 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.73
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4