N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}acetamide

• ChemBase编号: 698754
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNCc1nc(C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C19H28N6O/c1-5-25-14(4)19(13(3)24-25)23-18(26)11-20-10-17-21-12(2)15-8-6-7-9-16(15)22-17/h20H,5-11H2,1-4H3,(H,23,26)
• InChIKey: DHASTRWAMYOVGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 11.431441
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0311165
• LogD (pH = 7.4): 1.5866154
• Log P: 1.6012678
• 摩尔折射率: 114.886 cm^3
• 极化性: 38.568035 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.12
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6