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

• ChemBase编号: 339454
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: N1(c2c(CNc3nc(ncc3C)C)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: Cc1ncc(c(n1)NCc1cccnc1N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C21H23N5/c1-15-12-23-16(2)25-20(15)24-13-18-8-5-10-22-21(18)26-11-9-17-6-3-4-7-19(17)14-26/h3-8,10,12H,9,11,13-14H2,1-2H3,(H,23,24,25)
• InChIKey: QHRQMXWTFXKBTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-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}-2,5-dimethylpyrimidin-4-amine
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-2,5-dimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.584658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8805351
• LogD (pH = 7.4): 4.2680187
• Log P: 4.3160987
• 摩尔折射率: 108.0152 cm^3
• 极化性: 39.193638 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.64
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4