3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 734597
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N4O2/c1-13-11-14(2)23(19(25)22-13)10-8-18(24)20-9-7-15-12-21-17-6-4-3-5-16(15)17/h3-6,11-12,21H,7-10H2,1-2H3,(H,20,24)
• InChIKey: LCZAHWMREJOPQX-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-[2-(1H-indol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.697883
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2790426
• LogD (pH = 7.4): 1.2790432
• Log P: 1.2790432
• 摩尔折射率: 98.2281 cm^3
• 极化性: 37.960606 Å^3
• 极化表面积: 77.56 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: 2
• Log P: 1.48
• LOG S: -2.93
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 6