3-chloro-6-{methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}pyridine-2-carboxylic acid

• ChemBase编号: 356135
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: n1c(C(=O)O)c(ccc1N(CC1N(Cc2c(C1)cccc2)C)C)Cl
• Canonical SMILES: CN1Cc2ccccc2CC1CN(c1ccc(c(n1)C(=O)O)Cl)C
• InChI: InChI=1S/C18H20ClN3O2/c1-21-10-13-6-4-3-5-12(13)9-14(21)11-22(2)16-8-7-15(19)17(20-16)18(23)24/h3-8,14H,9-11H2,1-2H3,(H,23,24)
• InChIKey: KIRXADPDSBSCFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-{methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}pyridine-2-carboxylic acid
• IUPAC传统名: 3-chloro-6-{methyl[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino}pyridine-2-carboxylic acid
• 别名: 3-chloro-6-{methyl[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]amino}-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0962282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1806257
• LogD (pH = 7.4): 1.182548
• Log P: 1.2118994
• 摩尔折射率: 95.9437 cm^3
• 极化性: 36.163 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.91
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4