N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 672583
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NC(c1n(cnn1)CCCOC)C)cc2
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1ccc2c(c1)ncn(c2=O)C)C
• InChI: InChI=1S/C18H22N6O3/c1-12(16-22-20-11-24(16)7-4-8-27-3)21-17(25)13-5-6-14-15(9-13)19-10-23(2)18(14)26/h5-6,9-12H,4,7-8H2,1-3H3,(H,21,25)
• InChIKey: NZURNEORWVTNTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-3-methyl-4-oxoquinazoline-7-carboxamide
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.877686
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.45358083
• LogD (pH = 7.4): -0.45312923
• Log P: -0.45312336
• 摩尔折射率: 104.1813 cm^3
• 极化性: 36.922443 Å^3
• 极化表面积: 101.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.54
• 极化表面积: 103.93 Å^2
• 可自由旋转的化学键: 7