N-cyclohexyl-3-methyl-4-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 359614
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N(Cc1ncccc1)C1CCCCC1)cc2
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccccn1)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C22H24N4O2/c1-25-15-24-20-13-16(10-11-19(20)22(25)28)21(27)26(18-8-3-2-4-9-18)14-17-7-5-6-12-23-17/h5-7,10-13,15,18H,2-4,8-9,14H2,1H3
• InChIKey: ADMFUBLPXVVKNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-methyl-4-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-cyclohexyl-3-methyl-4-oxo-N-(pyridin-2-ylmethyl)quinazoline-7-carboxamide
• 别名: N-cyclohexyl-3-methyl-4-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6159525
• LogD (pH = 7.4): 2.6337218
• Log P: 2.6339533
• 摩尔折射率: 109.6156 cm^3
• 极化性: 40.510433 Å^3
• 极化表面积: 65.87 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: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -1.71
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4