N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 779743
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nc2c(C(NC(=O)CCc3cn(nc3)C)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)N(C)C)CCc1cnn(c1)C
• InChI: InChI=1S/C17H24N6O/c1-22(2)17-18-10-13-14(5-4-6-15(13)21-17)20-16(24)8-7-12-9-19-23(3)11-12/h9-11,14H,4-8H2,1-3H3,(H,20,24)
• InChIKey: LTOOHCGUQQTSSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

理论计算性质

Provided by Chembridge

• Log P: 0.36
• LOG S: -4.62
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 104.9984 cm^3
• 极化性: 34.826843 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.003535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3433825
• LogD (pH = 7.4): 1.3505654
• Log P: 1.3506578