N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3-cyclohexyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 677906
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1nc(nc(n1)N)N(C)C
• Canonical SMILES: Nc1nc(CNC(=O)c2c[nH]nc2C2CCCCC2)nc(n1)N(C)C
• InChI: InChI=1S/C16H24N8O/c1-24(2)16-21-12(20-15(17)22-16)9-18-14(25)11-8-19-23-13(11)10-6-4-3-5-7-10/h8,10H,3-7,9H2,1-2H3,(H,18,25)(H,19,23)(H2,17,20,21,22)
• InChIKey: RGYKITDRKLJECF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3-cyclohexyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3-cyclohexyl-1H-pyrazole-4-carboxamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3-cyclohexyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.296674
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.1279964
• LogD (pH = 7.4): 2.1648004
• Log P: 2.1658435
• 摩尔折射率: 99.1221 cm^3
• 极化性: 34.991768 Å^3
• 极化表面积: 125.71 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: 3
• Log P: 0.07
• LOG S: -3.08
• 极化表面积: 125.71 Å^2
• 可自由旋转的化学键: 5