N2-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-5-fluoro-N4-methylpyrimidine-2,4-diamine

• ChemBase编号: 503486
• 分子式: C19H26FN7O
• 平均质量: 387.4544432
• 单一同位素质量: 387.21828671
• SMILES: n1c(NC2c3c(nc(nc3)N3CCOCC3)CC(C2)(C)C)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C19H26FN7O/c1-19(2)8-14(24-17-22-11-13(20)16(21-3)26-17)12-10-23-18(25-15(12)9-19)27-4-6-28-7-5-27/h10-11,14H,4-9H2,1-3H3,(H2,21,22,24,26)
• InChIKey: IBSOKSDUJQXHOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-5-fluoro-N4-methylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-5-fluoro-N4-methylpyrimidine-2,4-diamine
• 别名: N~2~-(7,7-dimethyl-2-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-5-yl)-5-fluoro-N~4~-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.409098
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.0274272
• LogD (pH = 7.4): 2.2270315
• Log P: 2.2303045
• 摩尔折射率: 109.0935 cm^3
• 极化性: 38.903126 Å^3
• 极化表面积: 88.09 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: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.48
• 极化表面积: 88.09 Å^2
• 可自由旋转的化学键: 4