N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 385124
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: N1(C(Cc2c(C1)cccc2)CNC(=O)c1cnc(nc1)Nc1ccccc1)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C22H23N5O/c1-27-15-17-8-6-5-7-16(17)11-20(27)14-23-21(28)18-12-24-22(25-13-18)26-19-9-3-2-4-10-19/h2-10,12-13,20H,11,14-15H2,1H3,(H,23,28)(H,24,25,26)
• InChIKey: WJHZTDKAIBHWBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 110.7411 cm^3
• 极化性: 41.703487 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.753609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2471144
• LogD (pH = 7.4): 2.8128376
• Log P: 3.0855367

Provided by Chembridge

• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.85