2-{2-[4-(pyridin-4-yl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 774029
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCC(CC1)c1ccncc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C20H19N5O2/c26-19(27)16-3-9-22-18(13-16)17-4-10-23-20(24-17)25-11-5-15(6-12-25)14-1-7-21-8-2-14/h1-4,7-10,13,15H,5-6,11-12H2,(H,26,27)
• InChIKey: JZWUTNNMXFKUPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(pyridin-4-yl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[4-(pyridin-4-yl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-[2-(4-pyridin-4-ylpiperidin-1-yl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.6429148
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3386644
• LogD (pH = 7.4): -0.12582618
• Log P: 1.5044489
• 摩尔折射率: 101.2171 cm^3
• 极化性: 39.159042 Å^3
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.82
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 4