(5-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}furan-2-yl)methanol

• ChemBase编号: 698703
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nc(nc(c1)C1CN(C(=O)c2oc(cc2)CO)CCC1)C)N1CCCC1
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C20H26N4O3/c1-14-21-17(11-19(22-14)23-8-2-3-9-23)15-5-4-10-24(12-15)20(26)18-7-6-16(13-25)27-18/h6-7,11,15,25H,2-5,8-10,12-13H2,1H3
• InChIKey: IRQSJXMPYDNWAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}furan-2-yl)methanol
• IUPAC传统名: (5-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}furan-2-yl)methanol
• 别名: [5-({3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.640999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3435854
• LogD (pH = 7.4): 1.7343149
• Log P: 1.7425268
• 摩尔折射率: 103.8196 cm^3
• 极化性: 38.34799 Å^3
• 极化表面积: 82.7 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: 0.52
• LOG S: -2.35
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4