1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 558781
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1c(N2CC(CN3CCCC3)(O)CCC2)ncc(c1N(C)C)C
• Canonical SMILES: CN(c1nc(ncc1C)N1CCCC(C1)(O)CN1CCCC1)C
• InChI: InChI=1S/C17H29N5O/c1-14-11-18-16(19-15(14)20(2)3)22-10-6-7-17(23,13-22)12-21-8-4-5-9-21/h11,23H,4-10,12-13H2,1-3H3
• InChIKey: QGNSBFQCGKRIDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.021764
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0593615
• LogD (pH = 7.4): 0.26717374
• Log P: 2.1761613
• 摩尔折射率: 95.8334 cm^3
• 极化性: 35.366333 Å^3
• 极化表面积: 55.73 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.05
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4