6-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carboxylic acid

• ChemBase编号: 714392
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nc(nc(c1)C1CN(c2ncc(C(=O)O)cc2)CCC1)C)N1CCCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C20H25N5O2/c1-14-22-17(11-19(23-14)24-8-2-3-9-24)16-5-4-10-25(13-16)18-7-6-15(12-21-18)20(26)27/h6-7,11-12,16H,2-5,8-10,13H2,1H3,(H,26,27)
• InChIKey: QVCFGGGWIBYAOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 6-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• 别名: 6-{3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.978532
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.69471484
• LogD (pH = 7.4): 0.6526537
• Log P: 0.9939262
• 摩尔折射率: 105.7049 cm^3
• 极化性: 38.656986 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.6
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4