N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 498230
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)C
• InChI: InChI=1S/C20H25N5O/c1-12-6-7-13(2)19-18(12)16(14(3)24-19)8-17(26)25(5)11-15-9-22-20(21-4)23-10-15/h6-7,9-10,24H,8,11H2,1-5H3,(H,21,22,23)
• InChIKey: QTMLFMCQQQOKIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.412779
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.527437
• LogD (pH = 7.4): 2.5290756
• Log P: 2.5290966
• 摩尔折射率: 106.7165 cm^3
• 极化性: 40.182964 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 2.08
• LOG S: -3.54
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5