3-{[(5-chloropyridin-2-yl)amino]methyl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyridin-2-amine

• ChemBase编号: 343574
• 分子式: C19H20ClN5
• 平均质量: 353.8486
• 单一同位素质量: 353.14072335
• SMILES: c1(c(CNc2ncc(Cl)cc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: Clc1ccc(nc1)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H20ClN5/c1-25(12-9-17-6-2-3-10-21-17)19-15(5-4-11-22-19)13-23-18-8-7-16(20)14-24-18/h2-8,10-11,14H,9,12-13H2,1H3,(H,23,24)
• InChIKey: SRYPYZQVUWHQJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-chloropyridin-2-yl)amino]methyl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 3-{[(5-chloropyridin-2-yl)amino]methyl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyridin-2-amine
• 别名: 3-{[(5-chloropyridin-2-yl)amino]methyl}-N-methyl-N-(2-pyridin-2-ylethyl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.870993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.449844
• LogD (pH = 7.4): 3.4303927
• Log P: 3.461441
• 摩尔折射率: 103.0439 cm^3
• 极化性: 38.252426 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -3.41
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7