4-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-2,6-dimethylpyrimidine

• ChemBase编号: 765334
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN1C(=O)c1cc(C)nc(n1)C)CC=C
• InChI: InChI=1S/C17H23N3O/c1-5-8-17(9-6-2)10-7-11-20(17)16(21)15-12-13(3)18-14(4)19-15/h5-6,12H,1-2,7-11H2,3-4H3
• InChIKey: LORPULDHVQNUNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-2,6-dimethylpyrimidine
• IUPAC传统名: 4-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-2,6-dimethylpyrimidine
• 别名: 4-[(2,2-diallyl-1-pyrrolidinyl)carbonyl]-2,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.642544
• LogD (pH = 7.4): 2.6426437
• Log P: 2.6426451
• 摩尔折射率: 85.3742 cm^3
• 极化性: 32.110493 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.88
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5