6-methyl-N4-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 859042
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: N1(c2c(CNc3nc(nc(c3)C)N)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: Cc1cc(NCc2cccnc2N2CCc3c(C2)cccc3)nc(n1)N
• InChI: InChI=1S/C20H22N6/c1-14-11-18(25-20(21)24-14)23-12-16-7-4-9-22-19(16)26-10-8-15-5-2-3-6-17(15)13-26/h2-7,9,11H,8,10,12-13H2,1H3,(H3,21,23,24,25)
• InChIKey: CMUFVDKCWCSLNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.040058
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.55367523
• LogD (pH = 7.4): 2.282209
• Log P: 3.071865
• 摩尔折射率: 107.5875 cm^3
• 极化性: 38.560066 Å^3
• 极化表面积: 79.96 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: 2
• Log P: 3.25
• LOG S: -4.5
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4