2-{2-[(isoquinolin-5-ylmethyl)(methyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 409819
• 分子式: C21H17N5O2
• 平均质量: 371.39198
• 单一同位素质量: 371.13822481
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(c1nccc(n1)c1nccc(c1)C(=O)O)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C21H17N5O2/c1-26(13-16-4-2-3-15-12-22-8-6-17(15)16)21-24-10-7-18(25-21)19-11-14(20(27)28)5-9-23-19/h2-12H,13H2,1H3,(H,27,28)
• InChIKey: XJVWAWYTQKWMRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(isoquinolin-5-ylmethyl)(methyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[(isoquinolin-5-ylmethyl)(methyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[(isoquinolin-5-ylmethyl)(methyl)amino]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.62965
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5819004
• LogD (pH = 7.4): 0.03727281
• Log P: 2.1271358
• 摩尔折射率: 105.4943 cm^3
• 极化性: 41.965286 Å^3
• 极化表面积: 92.1 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: 6
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.59
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 5