N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 758189
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: n1c(cc(nc1C)CNC(=O)CCC1CN(CCC1)C)O
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C15H24N4O2/c1-11-17-13(8-15(21)18-11)9-16-14(20)6-5-12-4-3-7-19(2)10-12/h8,12H,3-7,9-10H2,1-2H3,(H,16,20)(H,17,18,21)
• InChIKey: JVHQWNQQYDCSJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: -1.09
• LOG S: -1.71

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.97355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.135402
• LogD (pH = 7.4): -0.51593757
• Log P: 1.1791315
• 摩尔折射率: 81.8615 cm^3
• 极化性: 31.341047 Å^3
• 极化表面积: 78.35 Å^2