N-cyclopentyl-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 408860
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N(Cc1sc(cc1)C)C1CCCC1)cc2
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1ccc2c(c1)ncn(c2=O)C)C1CCCC1
• InChI: InChI=1S/C21H23N3O2S/c1-14-7-9-17(27-14)12-24(16-5-3-4-6-16)20(25)15-8-10-18-19(11-15)22-13-23(2)21(18)26/h7-11,13,16H,3-6,12H2,1-2H3
• InChIKey: MRSXHVACWISWJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-cyclopentyl-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxoquinazoline-7-carboxamide
• 别名: N-cyclopentyl-3-methyl-N-[(5-methyl-2-thienyl)methyl]-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8839874
• LogD (pH = 7.4): 3.8843231
• Log P: 3.8843274
• 摩尔折射率: 109.6399 cm^3
• 极化性: 39.994408 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.96
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4