2-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 827716
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CCC(Cn2nnc(c2)C2CC2)CC1
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C20H22N6O2/c27-19-15-3-1-2-4-16(15)21-18(22-19)20(28)25-9-7-13(8-10-25)11-26-12-17(23-24-26)14-5-6-14/h1-4,12-14H,5-11H2,(H,21,22,27)
• InChIKey: QSXMSKRJHRZXLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-{4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-3H-quinazolin-4-one
• 别名: 2-({4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.7647266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5999787
• LogD (pH = 7.4): 1.4670646
• Log P: 1.602078
• 摩尔折射率: 116.3905 cm^3
• 极化性: 38.560333 Å^3
• 极化表面积: 92.48 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: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.1
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4