N4-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyrimidine-4,6-diamine

• ChemBase编号: 642031
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2Nc1ncnc(c1)N
• Canonical SMILES: Nc1ncnc(c1)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H22N6/c1-12-6-7-14(8-13(12)2)25-17-5-3-4-16(15(17)10-23-25)24-19-9-18(20)21-11-22-19/h6-11,16H,3-5H2,1-2H3,(H3,20,21,22,24)
• InChIKey: XOHSFKHNBQSWJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyrimidine-4,6-diamine
• IUPAC传统名: N4-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrimidine-4,6-diamine
• 别名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 18.021437
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8857594
• LogD (pH = 7.4): 3.2229664
• Log P: 3.4725237
• 摩尔折射率: 103.5135 cm^3
• 极化性: 37.56425 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.25
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 3