2-amino-N-methyl-4-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 566261
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C22H22N4O/c1-26(19-13-7-11-15-8-5-6-12-17(15)19)21(27)18-14-24-22(23)25-20(18)16-9-3-2-4-10-16/h2-6,8-10,12,14,19H,7,11,13H2,1H3,(H2,23,24,25)
• InChIKey: GBYVPNPBDKFMFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-methyl-4-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-methyl-4-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidine-5-carboxamide
• 别名: 2-amino-N-methyl-4-phenyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.802971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.942703
• LogD (pH = 7.4): 3.9439142
• Log P: 3.9439297
• 摩尔折射率: 107.7991 cm^3
• 极化性: 41.487057 Å^3
• 极化表面积: 72.11 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: 1
• Log P: 2.94
• LOG S: -4.32
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3