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

• ChemBase编号: 708997
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(N2CC(c3cc(nc(n3)C)N3CCCC3)CCC2)c(C(=O)O)cccn1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)c1ncccc1C(=O)O
• InChI: InChI=1S/C20H25N5O2/c1-14-22-17(12-18(23-14)24-9-2-3-10-24)15-6-5-11-25(13-15)19-16(20(26)27)7-4-8-21-19/h4,7-8,12,15H,2-3,5-6,9-11,13H2,1H3,(H,26,27)
• InChIKey: DLFLPYGZTDTQND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.4426947
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7338673
• LogD (pH = 7.4): 0.8132491
• Log P: 1.061319
• 摩尔折射率: 105.7049 cm^3
• 极化性: 38.658806 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: 1.51
• LOG S: -3.17
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4