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

• ChemBase编号: 791149
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCc1ccncc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCc1ccncc1
• InChI: InChI=1S/C17H15N5O2/c23-16(24)13-4-9-19-15(11-13)14-5-10-21-17(22-14)20-8-3-12-1-6-18-7-2-12/h1-2,4-7,9-11H,3,8H2,(H,23,24)(H,20,21,22)
• InChIKey: OJXMHNDTFBXOJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6718311
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.44698086
• LogD (pH = 7.4): -1.0149881
• Log P: 0.6103951
• 摩尔折射率: 89.5643 cm^3
• 极化性: 34.364174 Å^3
• 极化表面积: 100.89 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: 6
• 质子供体: 2
• Log P: 1.33
• LOG S: -1.38
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 6