3-methyl-N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 752945
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NCC(N1Cc3c(CC1)cccc3)(C)C)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)NCC(N1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C23H26N4O2/c1-23(2,27-11-10-16-6-4-5-7-18(16)13-27)14-24-21(28)17-8-9-19-20(12-17)25-15-26(3)22(19)29/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,24,28)
• InChIKey: USXXHTIZXMGOHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-methyl-4-oxoquinazoline-7-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-methylpropyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.934698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.023646282
• LogD (pH = 7.4): 1.7893938
• Log P: 2.502892
• 摩尔折射率: 116.7695 cm^3
• 极化性: 42.853447 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.7
• LOG S: -3.5
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4