N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-(piperidin-1-yl)butanamide

• ChemBase编号: 436490
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(nc(cc(n1)C)C)CNC(=O)CCCN1CCCCC1
• Canonical SMILES: O=C(NCc1nc(C)cc(n1)C)CCCN1CCCCC1
• InChI: InChI=1S/C16H26N4O/c1-13-11-14(2)19-15(18-13)12-17-16(21)7-6-10-20-8-4-3-5-9-20/h11H,3-10,12H2,1-2H3,(H,17,21)
• InChIKey: MYFDCPVNVOLLAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-(piperidin-1-yl)butanamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 13.500911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4140782
• LogD (pH = 7.4): -1.0317665
• Log P: 1.0747881
• 摩尔折射率: 84.3586 cm^3
• 极化性: 32.484734 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.5
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6