N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 329429
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCn1c(=O)nc(cc1C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H22N4O3/c1-12-9-13(2)23(19(25)21-12)8-7-20-18(24)17-11-14-10-15(26-4)5-6-16(14)22(17)3/h5-6,9-11H,7-8H2,1-4H3,(H,20,24)
• InChIKey: UUWMNCHEBVHNIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.973118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99622214
• LogD (pH = 7.4): 0.99622256
• Log P: 0.99622256
• 摩尔折射率: 100.6591 cm^3
• 极化性: 38.34528 Å^3
• 极化表面积: 75.93 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: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.13
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 5