2-{2-[(pyridin-3-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 484984
• 分子式: C16H13N5O2
• 平均质量: 307.30672
• 单一同位素质量: 307.10692468
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCc1cnccc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1cccnc1
• InChI: InChI=1S/C16H13N5O2/c22-15(23)12-3-6-18-14(8-12)13-4-7-19-16(21-13)20-10-11-2-1-5-17-9-11/h1-9H,10H2,(H,22,23)(H,19,20,21)
• InChIKey: YUSWODBVCDCVMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(pyridin-3-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[(pyridin-3-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[(pyridin-3-ylmethyl)amino]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6431122
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.11553382
• LogD (pH = 7.4): -1.649768
• Log P: 0.5357396
• 摩尔折射率: 84.8093 cm^3
• 极化性: 32.59846 Å^3
• 极化表面积: 100.89 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: 2
• Log P: 0.91
• LOG S: -0.92
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 5