1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 793257
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c2c(ncn1)CCC2)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C18H22N4O/c1-13-5-6-16(19-11-13)18(23)7-9-22(10-8-18)17-14-3-2-4-15(14)20-12-21-17/h5-6,11-12,23H,2-4,7-10H2,1H3
• InChIKey: DRKRWFXBIFFVSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8406081
• LogD (pH = 7.4): 2.273949
• Log P: 2.281739
• 摩尔折射率: 90.6606 cm^3
• 极化性: 33.868523 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.75
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 2