7-fluoro-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]quinazolin-4-amine

• ChemBase编号: 821073
• 分子式: C18H18FN5
• 平均质量: 323.3674232
• 单一同位素质量: 323.15462382
• SMILES: c12c(ncnc1cc(cc2)F)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Fc1ccc2c(c1)ncnc2NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H18FN5/c1-11-13-4-2-3-5-15(13)24-17(23-11)9-20-18-14-7-6-12(19)8-16(14)21-10-22-18/h6-8,10H,2-5,9H2,1H3,(H,20,21,22)
• InChIKey: CWBXEEVNKDOKBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]quinazolin-4-amine
• IUPAC传统名: 7-fluoro-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]quinazolin-4-amine
• 别名: 7-fluoro-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]quinazolin-4-amine

理论计算性质

JChem

• Acid pKa: 16.42017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4126558
• LogD (pH = 7.4): 3.4427993
• Log P: 3.443198
• 摩尔折射率: 91.9617 cm^3
• 极化性: 34.722645 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.82
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 3