3-(5-amino-2-methylphenyl)-6-(4-methyl-1,4-diazepan-1-yl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 101804
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(c(=O)c2cc(N3CCN(CCC3)C)ccc2nc1)c1cc(N)ccc1C
• Canonical SMILES: CN1CCCN(CC1)c1ccc2c(c1)c(=O)n(cn2)c1cc(N)ccc1C
• InChI: InChI=1S/C21H25N5O/c1-15-4-5-16(22)12-20(15)26-14-23-19-7-6-17(13-18(19)21(26)27)25-9-3-8-24(2)10-11-25/h4-7,12-14H,3,8-11,22H2,1-2H3
• InChIKey: BCBOIHTUHDYREE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-2-methylphenyl)-6-(4-methyl-1,4-diazepan-1-yl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(5-amino-2-methylphenyl)-6-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-one
• 别名: 3-(5-amino-2-methylphenyl)-6-(4-methylperhydro-1,4-diazepin-1-yl)-3H-quinazolin-4-one

登记号

• PubChem SID: 162105638
• PubChem CID: 22238161

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6729147
• LogD (pH = 7.4): 1.0677129
• Log P: 2.305995
• 摩尔折射率: 112.6594 cm^3
• 极化性: 40.642643 Å^3
• 极化表面积: 65.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true