5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-N-(2-methylprop-2-en-1-yl)pyridin-2-amine

• ChemBase编号: 420598
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(=O)c2cnc(NCC(=C)C)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)NCC(=C)C
• InChI: InChI=1S/C19H30N4O/c1-6-17-13-22(9-10-23(17)15(4)5)19(24)16-7-8-18(21-12-16)20-11-14(2)3/h7-8,12,15,17H,2,6,9-11,13H2,1,3-5H3,(H,20,21)
• InChIKey: RWYSMSSHZOURRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-N-(2-methylprop-2-en-1-yl)pyridin-2-amine
• IUPAC传统名: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-N-(2-methylprop-2-en-1-yl)pyridin-2-amine
• 别名: 5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-N-(2-methyl-2-propen-1-yl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.403904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1955139
• LogD (pH = 7.4): 2.0174222
• Log P: 2.6550126
• 摩尔折射率: 100.8852 cm^3
• 极化性: 37.90081 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -3.45
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4