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

• ChemBase编号: 595184
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCC(N2CCCC2)CC1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C19H23N5O2/c25-18(26)14-3-7-20-17(13-14)16-4-8-21-19(22-16)24-11-5-15(6-12-24)23-9-1-2-10-23/h3-4,7-8,13,15H,1-2,5-6,9-12H2,(H,25,26)
• InChIKey: LQMIJQBWMYPZEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6253374
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.60752213
• LogD (pH = 7.4): -0.60482347
• Log P: -0.60364455
• 摩尔折射率: 99.5805 cm^3
• 极化性: 38.706787 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.05
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4