6,8-dimethyl-3-[1-(pyridin-3-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 862583
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: n1(c(=O)c2c(nc1)c(cc(c2)C)C)C(Cc1cnccc1)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(=O)n(cn2)C(Cc1cccnc1)C
• InChI: InChI=1S/C18H19N3O/c1-12-7-13(2)17-16(8-12)18(22)21(11-20-17)14(3)9-15-5-4-6-19-10-15/h4-8,10-11,14H,9H2,1-3H3
• InChIKey: XGDUGXISDRRVEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-3-[1-(pyridin-3-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6,8-dimethyl-3-[1-(pyridin-3-yl)propan-2-yl]quinazolin-4-one
• 别名: 6,8-dimethyl-3-(1-methyl-2-pyridin-3-ylethyl)quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0886028
• LogD (pH = 7.4): 3.1858943
• Log P: 3.1872976
• 摩尔折射率: 89.508 cm^3
• 极化性: 32.72767 Å^3
• 极化表面积: 45.56 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: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.11
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 3