4,6-dimethyl-1-{3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 754557
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1C(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H25N3O2/c1-14-7-4-5-8-17(14)18-9-6-11-23(18)19(24)10-12-22-16(3)13-15(2)21-20(22)25/h4-5,7-8,13,18H,6,9-12H2,1-3H3
• InChIKey: DEPUJADXCJORKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-{3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-{3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl}pyrimidin-2-one
• 别名: 4,6-dimethyl-1-{3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0942814
• LogD (pH = 7.4): 2.0942822
• Log P: 2.0942822
• 摩尔折射率: 99.5357 cm^3
• 极化性: 37.474197 Å^3
• 极化表面积: 52.98 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: 2.11
• LOG S: -3.47
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4