4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrimidine

• ChemBase编号: 862879
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: c1(c(nn(c1C)CC)C)c1nc(N2Cc3c(c4c([nH]3)cccc4)CC2)ncc1
• Canonical SMILES: CCn1nc(c(c1C)c1ccnc(n1)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C22H24N6/c1-4-28-15(3)21(14(2)26-28)19-9-11-23-22(25-19)27-12-10-17-16-7-5-6-8-18(16)24-20(17)13-27/h5-9,11,24H,4,10,12-13H2,1-3H3
• InChIKey: LPRQPCWRZLBUEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.431849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7659817
• LogD (pH = 7.4): 3.768335
• Log P: 3.7683654
• 摩尔折射率: 124.1405 cm^3
• 极化性: 44.136875 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 3.52
• LOG S: -4.92
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3