5-(propan-2-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 622030
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: N1(c2c(CNc3c(C(C)C)cncn3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: CC(c1cncnc1NCc1cccnc1N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C22H25N5/c1-16(2)20-13-23-15-26-21(20)25-12-18-8-5-10-24-22(18)27-11-9-17-6-3-4-7-19(17)14-27/h3-8,10,13,15-16H,9,11-12,14H2,1-2H3,(H,23,25,26)
• InChIKey: IWPYBOYQFGUAJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-5-isopropylpyrimidin-4-amine
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-5-isopropylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.029331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5232685
• LogD (pH = 7.4): 4.311609
• Log P: 4.335644
• 摩尔折射率: 112.5404 cm^3
• 极化性: 41.11488 Å^3
• 极化表面积: 53.94 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: 4.01
• LOG S: -5.25
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5