3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one

• ChemBase编号: 659557
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N1Cc3c(c4c([nH]3)cccc4)CC1)C)ncn2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C21H22N6O/c1-13-15(14(2)27-21(24-13)22-12-23-27)7-8-20(28)26-10-9-17-16-5-3-4-6-18(16)25-19(17)11-26/h3-6,12,25H,7-11H2,1-2H3
• InChIKey: ZKFGHYASAYJYKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-1-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one
• 别名: 2-[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.368794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.049334
• LogD (pH = 7.4): 2.0493352
• Log P: 2.0493352
• 摩尔折射率: 119.7565 cm^3
• 极化性: 41.360397 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -4.56
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3