3-[3-({[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase编号: 606000
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNCc1cn(c2c1cccc2)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H25N5O2/c1-14-11-15(2)25(20(27)23-14)10-8-22-12-16-13-24(9-7-19(21)26)18-6-4-3-5-17(16)18/h3-6,11,13,22H,7-10,12H2,1-2H3,(H2,21,26)
• InChIKey: IQHBHGUGLAMXDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.568985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4794252
• LogD (pH = 7.4): -1.1405963
• Log P: 0.62597865
• 摩尔折射率: 106.1975 cm^3
• 极化性: 41.327244 Å^3
• 极化表面积: 92.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.82
• 极化表面积: 94.94 Å^2
• 可自由旋转的化学键: 8