2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}pyridin-3-ol

• ChemBase编号: 392759
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(=O)(c1ncccc1O)N1CC(c2cc(nc(n2)C)N2CCCC2)CCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)C(=O)c1ncccc1O
• InChI: InChI=1S/C20H25N5O2/c1-14-22-16(12-18(23-14)24-9-2-3-10-24)15-6-5-11-25(13-15)20(27)19-17(26)7-4-8-21-19/h4,7-8,12,15,26H,2-3,5-6,9-11,13H2,1H3
• InChIKey: PZBLATBZDWNIAE-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]piperidine-1-carbonyl}pyridin-3-ol
• IUPAC传统名: 2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}pyridin-3-ol
• 别名: 2-({3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.5383277
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6890283
• LogD (pH = 7.4): 2.8493273
• Log P: 2.9591238
• 摩尔折射率: 104.1873 cm^3
• 极化性: 38.71437 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.16
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3