N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide

• ChemBase编号: 758321
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCc1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C18H20N4O3/c1-11-12(2)20-15-4-3-13(9-14(11)15)10-19-16(23)5-7-22-8-6-17(24)21-18(22)25/h3-4,6,8-9,20H,5,7,10H2,1-2H3,(H,19,23)(H,21,24,25)
• InChIKey: XIKDQSACZSTKTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(2,4-dioxo-3H-pyrimidin-1-yl)propanamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.762031
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0363089
• LogD (pH = 7.4): 1.034471
• Log P: 1.0363324
• 摩尔折射率: 94.2589 cm^3
• 极化性: 36.44061 Å^3
• 极化表面积: 94.3 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: 3
• Log P: 0.48
• LOG S: -2.09
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 5