2-{[(6-chloropyridin-3-yl)methyl](pyridin-2-ylmethyl)amino}-2-methylpropan-1-ol

• ChemBase编号: 442836
• 分子式: C16H20ClN3O
• 平均质量: 305.8025
• 单一同位素质量: 305.12948996
• SMILES: N(C(CO)(C)C)(Cc1cnc(Cl)cc1)Cc1ncccc1
• Canonical SMILES: OCC(N(Cc1ccccn1)Cc1ccc(nc1)Cl)(C)C
• InChI: InChI=1S/C16H20ClN3O/c1-16(2,12-21)20(11-14-5-3-4-8-18-14)10-13-6-7-15(17)19-9-13/h3-9,21H,10-12H2,1-2H3
• InChIKey: XIJQEQIWTINSJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(6-chloropyridin-3-yl)methyl](pyridin-2-ylmethyl)amino}-2-methylpropan-1-ol
• IUPAC传统名: 2-{[(6-chloropyridin-3-yl)methyl](pyridin-2-ylmethyl)amino}-2-methylpropan-1-ol
• 别名: 2-[[(6-chloropyridin-3-yl)methyl](pyridin-2-ylmethyl)amino]-2-methylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.786335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6289633
• LogD (pH = 7.4): 1.9771837
• Log P: 2.1165142
• 摩尔折射率: 85.5927 cm^3
• 极化性: 33.240128 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -0.93
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6