2-methyl-4-phenyl-5-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)pyrimidine

• ChemBase编号: 772498
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c1(C(=O)N2C(C=CC2)CCC)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: CCCC1C=CCN1C(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C19H21N3O/c1-3-8-16-11-7-12-22(16)19(23)17-13-20-14(2)21-18(17)15-9-5-4-6-10-15/h4-7,9-11,13,16H,3,8,12H2,1-2H3
• InChIKey: JTFFCPSFAPMWPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-5-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)pyrimidine
• IUPAC传统名: 2-methyl-4-phenyl-5-(2-propyl-2,5-dihydropyrrole-1-carbonyl)pyrimidine
• 别名: 2-methyl-4-phenyl-5-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5399334
• LogD (pH = 7.4): 3.5400915
• Log P: 3.5400934
• 摩尔折射率: 92.8761 cm^3
• 极化性: 36.04343 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.26
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4