6-methyl-4-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase编号: 360645
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCC(c2nc(n[nH]2)C)CC1
• Canonical SMILES: Cc1nc(N2CCC(CC2)c2[nH]nc(n2)C)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C21H24N6O/c1-13-22-18-12-28-19-6-4-3-5-16(19)11-17(18)21(24-13)27-9-7-15(8-10-27)20-23-14(2)25-26-20/h3-6,15H,7-12H2,1-2H3,(H,23,25,26)
• InChIKey: ORTXYYIMBMVZGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• IUPAC传统名: 6-methyl-4-[4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• 别名: 2-methyl-4-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 10.643434
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7273247
• LogD (pH = 7.4): 3.7876053
• Log P: 3.7886744
• 摩尔折射率: 110.0444 cm^3
• 极化性: 40.268505 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -4.56
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 2