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

• ChemBase编号: 651097
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nc2c(C(NC(=O)CCc3n[nH]c(c3C)C)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)N(C)C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H26N6O/c1-11-12(2)22-23-14(11)8-9-17(25)20-15-6-5-7-16-13(15)10-19-18(21-16)24(3)4/h10,15H,5-9H2,1-4H3,(H,20,25)(H,22,23)
• InChIKey: GDKALRAIUCPUBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.007193
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8064694
• LogD (pH = 7.4): 1.8137863
• Log P: 1.8138804
• 摩尔折射率: 99.5495 cm^3
• 极化性: 36.5901 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.88
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5