N,3,4,7-tetramethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 396822
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C
• InChI: InChI=1S/C19H23N5O/c1-11-6-7-12(2)16-15(11)13(3)17(23-16)18(25)24(5)10-14-8-21-19(20-4)22-9-14/h6-9,23H,10H2,1-5H3,(H,20,21,22)
• InChIKey: KBGPQMUUZJUNIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.197454
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7811332
• LogD (pH = 7.4): 2.7827713
• Log P: 2.7827923
• 摩尔折射率: 102.4341 cm^3
• 极化性: 38.131023 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.64
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4