2-amino-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 526248
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(C(=O)N(CCn2ccc3c2cccc3)C)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C22H21N5O/c1-26(13-14-27-12-11-16-7-5-6-10-19(16)27)21(28)18-15-24-22(23)25-20(18)17-8-3-2-4-9-17/h2-12,15H,13-14H2,1H3,(H2,23,24,25)
• InChIKey: ROADJDUBVLHAGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-[2-(indol-1-yl)ethyl]-N-methyl-4-phenylpyrimidine-5-carboxamide
• 别名: 2-amino-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.809181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3535895
• LogD (pH = 7.4): 3.3548071
• Log P: 3.3548226
• 摩尔折射率: 111.0769 cm^3
• 极化性: 43.849155 Å^3
• 极化表面积: 77.04 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: 1
• Log P: 2.62
• LOG S: -4.15
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5