3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}propanamide

• ChemBase编号: 580968
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H30N4O3/c1-14-11-15(2)22(18(24)20-14)9-6-17(23)19-12-16-5-8-21(13-16)7-4-10-25-3/h11,16H,4-10,12-13H2,1-3H3,(H,19,23)
• InChIKey: OFQLKYCCANVHNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.875368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1137214
• LogD (pH = 7.4): -2.8082154
• Log P: -0.7354739
• 摩尔折射率: 99.2522 cm^3
• 极化性: 37.564255 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.86
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9