6-methoxy-N,1-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 681525
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1cc2c(n1C)cc(cc2)OC)C
• InChI: InChI=1S/C18H21N5O2/c1-19-18-20-9-12(10-21-18)11-22(2)17(24)16-7-13-5-6-14(25-4)8-15(13)23(16)3/h5-10H,11H2,1-4H3,(H,19,20,21)
• InChIKey: FDJDAMBZLCQEPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N,1-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 6-methoxy-N,1-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}indole-2-carboxamide
• 别名: 6-methoxy-N,1-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.555765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3068738
• LogD (pH = 7.4): 1.3085121
• Log P: 1.3085331
• 摩尔折射率: 98.6704 cm^3
• 极化性: 37.11053 Å^3
• 极化表面积: 72.28 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: 1.83
• LOG S: -3.23
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5