7,8-dimethyl-3-[1-(pyrazin-2-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 606913
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: n1(c(=O)c2c(nc1)c(c(cc2)C)C)C(Cc1nccnc1)C
• Canonical SMILES: Cc1ccc2c(c1C)ncn(c2=O)C(Cc1cnccn1)C
• InChI: InChI=1S/C17H18N4O/c1-11-4-5-15-16(13(11)3)20-10-21(17(15)22)12(2)8-14-9-18-6-7-19-14/h4-7,9-10,12H,8H2,1-3H3
• InChIKey: NXVORDPNXFTJSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-3-[1-(pyrazin-2-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7,8-dimethyl-3-[1-(pyrazin-2-yl)propan-2-yl]quinazolin-4-one
• 别名: 7,8-dimethyl-3-(1-methyl-2-pyrazin-2-ylethyl)quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9978558
• LogD (pH = 7.4): 1.9994285
• Log P: 1.9994485
• 摩尔折射率: 86.7733 cm^3
• 极化性: 31.833494 Å^3
• 极化表面积: 58.45 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: 0
• Log P: 1.42
• LOG S: -2.56
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 3