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

• ChemBase编号: 629744
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(Cc1[nH]c2c(c1C)cccc2)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCC(=O)N(Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C20H24N4O2/c1-13-11-14(2)24(20(26)21-13)10-9-19(25)23(4)12-18-15(3)16-7-5-6-8-17(16)22-18/h5-8,11,22H,9-10,12H2,1-4H3
• InChIKey: REORVSZYWVQPEU-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-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.756512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.64748
• LogD (pH = 7.4): 1.6474806
• Log P: 1.6474806
• 摩尔折射率: 103.2885 cm^3
• 极化性: 39.72449 Å^3
• 极化表面积: 68.77 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: 1
• Log P: 1.94
• LOG S: -3.43
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5