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

• ChemBase编号: 465971
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCC1CCNCC1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCC1CCNCC1
• InChI: InChI=1S/C16H19N5O2/c22-15(23)12-3-7-18-14(9-12)13-4-8-19-16(21-13)20-10-11-1-5-17-6-2-11/h3-4,7-9,11,17H,1-2,5-6,10H2,(H,22,23)(H,19,20,21)
• InChIKey: VRCKDQLIHXJGTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6768625
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.3125302
• LogD (pH = 7.4): -1.3074845
• Log P: -1.3073246
• 摩尔折射率: 87.328 cm^3
• 极化性: 33.911774 Å^3
• 极化表面积: 100.03 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: 3
• Log P: 1.1
• LOG S: -2.42
• 极化表面积: 100.03 Å^2
• 可自由旋转的化学键: 5