5-fluoro-N4-methyl-N2-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 718384
• 分子式: C20H21FN6
• 平均质量: 364.4193432
• 单一同位素质量: 364.18117292
• SMILES: n1c(c(cnc1NCc1c(N2Cc3c(CC2)cccc3)nccc1)F)NC
• Canonical SMILES: CNc1nc(NCc2cccnc2N2CCc3c(C2)cccc3)ncc1F
• InChI: InChI=1S/C20H21FN6/c1-22-18-17(21)12-25-20(26-18)24-11-15-7-4-9-23-19(15)27-10-8-14-5-2-3-6-16(14)13-27/h2-7,9,12H,8,10-11,13H2,1H3,(H2,22,24,25,26)
• InChIKey: RQUCDYOFTPOGBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4-methyl-N2-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N2-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-5-fluoro-N4-methylpyrimidine-2,4-diamine
• 别名: N~2~-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-5-fluoro-N~4~-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.967982
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.513734
• LogD (pH = 7.4): 3.359718
• Log P: 3.3849008
• 摩尔折射率: 108.7058 cm^3
• 极化性: 38.30196 Å^3
• 极化表面积: 65.97 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: 2
• Log P: 1.93
• LOG S: -3.5
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5