N4,N4,5-trimethyl-N2-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 561725
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: n1c(c(cnc1NCCc1c2c(n[nH]1)CCCC2)C)N(C)C
• Canonical SMILES: CN(c1nc(NCCc2[nH]nc3c2CCCC3)ncc1C)C
• InChI: InChI=1S/C16H24N6/c1-11-10-18-16(19-15(11)22(2)3)17-9-8-14-12-6-4-5-7-13(12)20-21-14/h10H,4-9H2,1-3H3,(H,20,21)(H,17,18,19)
• InChIKey: WOVYSXVRXDPNKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,5-trimethyl-N2-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4,5-trimethyl-N2-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrimidine-2,4-diamine
• 别名: N~4~,N~4~,5-trimethyl-N~2~-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.010891
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5728185
• LogD (pH = 7.4): 2.6244223
• Log P: 2.7520106
• 摩尔折射率: 92.7467 cm^3
• 极化性: 32.748486 Å^3
• 极化表面积: 69.73 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: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -3.94
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5