4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 542630
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c1(c(n(nc1)CCC)C)c1nc(ncc1)NCCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C20H27N7/c1-3-12-27-14(2)16(13-23-27)17-8-10-21-20(24-17)22-11-9-19-15-6-4-5-7-18(15)25-26-19/h8,10,13H,3-7,9,11-12H2,1-2H3,(H,25,26)(H,21,22,24)
• InChIKey: WKVTZBCOQQDATO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-(5-methyl-1-propylpyrazol-4-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrimidin-2-amine
• 别名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.397096
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0710404
• LogD (pH = 7.4): 3.0758536
• Log P: 3.075915
• 摩尔折射率: 121.0533 cm^3
• 极化性: 41.134827 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.45
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 7