{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}(quinolin-5-ylmethyl)amine

• ChemBase编号: 863772
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(N2CCN(CCC2)C)c(CNCc2c3c(nccc3)ccc2)cccn1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNCc1cccc2c1cccn2
• InChI: InChI=1S/C22H27N5/c1-26-12-5-13-27(15-14-26)22-19(7-3-11-25-22)17-23-16-18-6-2-9-21-20(18)8-4-10-24-21/h2-4,6-11,23H,5,12-17H2,1H3
• InChIKey: PYFXVGPJBOIGSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}(quinolin-5-ylmethyl)amine
• IUPAC传统名: {[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}(quinolin-5-ylmethyl)amine
• 别名: 1-[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]-N-(5-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.924224
• LogD (pH = 7.4): 0.45351204
• Log P: 2.8056307
• 摩尔折射率: 111.3406 cm^3
• 极化性: 43.91142 Å^3
• 极化表面积: 44.29 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.0
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5