N-[(6-hydroxypyrimidin-4-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 445535
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: n1c(cc(nc1)CNC(=O)CCC1CN(CCC1)C)O
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1ncnc(c1)O
• InChI: InChI=1S/C14H22N4O2/c1-18-6-2-3-11(9-18)4-5-13(19)15-8-12-7-14(20)17-10-16-12/h7,10-11H,2-6,8-9H2,1H3,(H,15,19)(H,16,17,20)
• InChIKey: NQPRXEZDKUAJCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.710113
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6781738
• LogD (pH = 7.4): -1.1284012
• Log P: 0.5644643
• 摩尔折射率: 77.2371 cm^3
• 极化性: 29.579065 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.37
• LOG S: -1.37
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5