5,6-dimethyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 521144
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: N1(c2c(CNc3c(c(ncn3)C)C)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: Cc1ncnc(c1C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H23N5/c1-15-16(2)24-14-25-20(15)23-12-18-8-5-10-22-21(18)26-11-9-17-6-3-4-7-19(17)13-26/h3-8,10,14H,9,11-13H2,1-2H3,(H,23,24,25)
• InChIKey: UPFMLNNKCOXCJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-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}-5,6-dimethylpyrimidin-4-amine
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-5,6-dimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.500574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5489876
• LogD (pH = 7.4): 3.700676
• Log P: 3.7354264
• 摩尔折射率: 107.9823 cm^3
• 极化性: 39.19245 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: 3.59
• LOG S: -4.79
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4