6-({methyl[(2-methylpyridin-4-yl)methyl]amino}methyl)pyridine-2-carboxylic acid

• ChemBase编号: 529356
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: n1c(C(=O)O)cccc1CN(Cc1cc(ncc1)C)C
• Canonical SMILES: CN(Cc1cccc(n1)C(=O)O)Cc1ccnc(c1)C
• InChI: InChI=1S/C15H17N3O2/c1-11-8-12(6-7-16-11)9-18(2)10-13-4-3-5-14(17-13)15(19)20/h3-8H,9-10H2,1-2H3,(H,19,20)
• InChIKey: KOFLNGQNZLSCEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({methyl[(2-methylpyridin-4-yl)methyl]amino}methyl)pyridine-2-carboxylic acid
• IUPAC传统名: 6-({methyl[(2-methylpyridin-4-yl)methyl]amino}methyl)pyridine-2-carboxylic acid
• 别名: 6-({methyl[(2-methylpyridin-4-yl)methyl]amino}methyl)pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3254678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1488115
• LogD (pH = 7.4): -1.6072793
• Log P: -1.1671137
• 摩尔折射率: 75.853 cm^3
• 极化性: 29.266518 Å^3
• 极化表面积: 66.32 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: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -0.31
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5