N2,N4,N4,5-tetramethyl-N2-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 692188
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: n1c(ncc(c1N(C)C)C)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(c1ncc(c(n1)N(C)C)C)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H24N6/c1-11-9-17-16(18-15(11)21(2)3)22(4)10-14-12-7-5-6-8-13(12)19-20-14/h9H,5-8,10H2,1-4H3,(H,19,20)
• InChIKey: XSCDAQOTDRDKKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N4,N4,5-tetramethyl-N2-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: N2,N4,N4,5-tetramethyl-N2-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-2,4-diamine
• 别名: N~2~,N~4~,N~4~,5-tetramethyl-N~2~-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.421106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.318552
• LogD (pH = 7.4): 3.2974355
• Log P: 3.378965
• 摩尔折射率: 92.1717 cm^3
• 极化性: 32.82511 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.93
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4