5-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 725793
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1cnn(c1C)c1ccccn1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H24N6O/c1-14-16-7-3-4-8-18(16)26-19(25-14)10-12-23-21(28)17-13-24-27(15(17)2)20-9-5-6-11-22-20/h5-6,9,11,13H,3-4,7-8,10,12H2,1-2H3,(H,23,28)
• InChIKey: KRGWNQJXBGPNMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-(pyridin-2-yl)pyrazole-4-carboxamide
• 别名: 5-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-pyridin-2-yl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.623788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4860673
• LogD (pH = 7.4): 2.4864542
• Log P: 2.4864593
• 摩尔折射率: 108.838 cm^3
• 极化性: 40.179417 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.76
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5