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

• ChemBase编号: 425312
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(=O)(N1CC(c2cc(nc(n2)C)N2CCCC2)CCC1)c1c(nccc1)O
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)C(=O)c1cccnc1O
• 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)20(27)16-7-4-8-21-19(16)26/h4,7-8,12,15H,2-3,5-6,9-11,13H2,1H3,(H,21,26)
• InChIKey: NRTVFBFJYASESR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}pyridin-2-ol
• IUPAC传统名: 3-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}pyridin-2-ol
• 别名: 3-({3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-2-pyridinol

理论计算性质

JChem

• Acid pKa: 10.017541
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9357965
• LogD (pH = 7.4): 3.3260548
• Log P: 3.335292
• 摩尔折射率: 104.8728 cm^3
• 极化性: 38.71227 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: -0.07
• LOG S: -3.13
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3