N-[(2-aminopyrimidin-5-yl)methyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase编号: 348997
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(Cc1cnc(nc1)N)C
• Canonical SMILES: Nc1ncc(cn1)CN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C
• InChI: InChI=1S/C18H21N5O/c1-10-5-6-11(2)15-14(10)12(3)16(22-15)17(24)23(4)9-13-7-20-18(19)21-8-13/h5-8,22H,9H2,1-4H3,(H2,19,20,21)
• InChIKey: AWFBHVJUVUMHOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.197558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4786994
• LogD (pH = 7.4): 2.4810581
• Log P: 2.4810884
• 摩尔折射率: 96.9407 cm^3
• 极化性: 36.28778 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.17
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3