N4-[(2,6-difluoro-3-methoxyphenyl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 405659
• 分子式: C16H18F2N4O
• 平均质量: 320.3371264
• 单一同位素质量: 320.14486766
• SMILES: n1c(c2c(nc1N)CCCC2)NCc1c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)CNc1nc(N)nc2c1CCCC2)F
• InChI: InChI=1S/C16H18F2N4O/c1-23-13-7-6-11(17)10(14(13)18)8-20-15-9-4-2-3-5-12(9)21-16(19)22-15/h6-7H,2-5,8H2,1H3,(H3,19,20,21,22)
• InChIKey: ATFBMDYIHWUJRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(2,6-difluoro-3-methoxyphenyl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N4-[(2,6-difluoro-3-methoxyphenyl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~4~-(2,6-difluoro-3-methoxybenzyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.70384
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4261546
• LogD (pH = 7.4): 2.733348
• Log P: 3.1452072
• 摩尔折射率: 86.443 cm^3
• 极化性: 30.667154 Å^3
• 极化表面积: 73.06 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: 3.96
• LOG S: -4.41
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 4