2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidine

• ChemBase编号: 748830
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c1(c(nn(c1C)C)C)c1nc(N2Cc3c(c4c([nH]3)cccc4)CC2)ncc1
• Canonical SMILES: Cn1nc(c(c1C)c1ccnc(n1)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C21H22N6/c1-13-20(14(2)26(3)25-13)18-8-10-22-21(24-18)27-11-9-16-15-6-4-5-7-17(15)23-19(16)12-27/h4-8,10,23H,9,11-12H2,1-3H3
• InChIKey: RGJGVNXUSLYOSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidine
• IUPAC传统名: 2-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-4-(trimethylpyrazol-4-yl)pyrimidine
• 别名: 2-[4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• 摩尔折射率: 119.3919 cm^3
• 极化性: 42.290546 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 16.431849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4091
• LogD (pH = 7.4): 3.4115264
• Log P: 3.4115572

Provided by Chembridge

• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.36