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

• ChemBase编号: 750412
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1[nH]c2c(c1C)cc(cc2)C)C
• InChI: InChI=1S/C18H21N5O/c1-11-5-6-15-14(7-11)12(2)16(22-15)17(24)23(4)10-13-8-20-18(19-3)21-9-13/h5-9,22H,10H2,1-4H3,(H,19,20,21)
• InChIKey: JIPKLDBETWDVCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.746058
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2677116
• LogD (pH = 7.4): 2.26935
• Log P: 2.269371
• 摩尔折射率: 97.3929 cm^3
• 极化性: 36.36527 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: 0.69
• LOG S: -2.15
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4