2,2,3-trimethyl-N-({1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl}methyl)but-3-enamide

• ChemBase编号: 509231
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: C(=O)(C(C(=C)C)(C)C)NCC1CCN(Cc2cnc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(cn1)CN1CCC(CC1)CNC(=O)C(C(=C)C)(C)C
• InChI: InChI=1S/C19H30N4O/c1-14(2)19(4,5)18(24)22-10-16-6-8-23(9-7-16)13-17-11-20-15(3)21-12-17/h11-12,16H,1,6-10,13H2,2-5H3,(H,22,24)
• InChIKey: NQRVASLHPYKYHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3-trimethyl-N-({1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl}methyl)but-3-enamide
• IUPAC传统名: 2,2,3-trimethyl-N-({1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl}methyl)but-3-enamide
• 别名: 2,2,3-trimethyl-N-({1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl}methyl)but-3-enamide

理论计算性质

JChem

• Acid pKa: 15.47474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12916943
• LogD (pH = 7.4): 1.6190566
• Log P: 2.1990285
• 摩尔折射率: 98.1625 cm^3
• 极化性: 37.848885 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: 1.06
• LOG S: -2.52
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6