3-methyl-N-[(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-3-yl)methyl]but-2-enamide

• ChemBase编号: 445942
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: n1c(nccc1CN1CC(CNC(=O)C=C(C)C)CCC1)C(C)C
• Canonical SMILES: CC(=CC(=O)NCC1CCCN(C1)Cc1ccnc(n1)C(C)C)C
• InChI: InChI=1S/C19H30N4O/c1-14(2)10-18(24)21-11-16-6-5-9-23(12-16)13-17-7-8-20-19(22-17)15(3)4/h7-8,10,15-16H,5-6,9,11-13H2,1-4H3,(H,21,24)
• InChIKey: DSANNHXRYPDXFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-3-yl)methyl]but-2-enamide
• IUPAC传统名: N-({1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide
• 别名: N-({1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide

理论计算性质

JChem

• Acid pKa: 15.466292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1035812
• LogD (pH = 7.4): 2.5693495
• Log P: 2.765619
• 摩尔折射率: 98.7166 cm^3
• 极化性: 37.8486 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: 1.26
• LOG S: -2.69
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6