4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}butan-1-one

• ChemBase编号: 409981
• 分子式: C21H29N7O2
• 平均质量: 411.50066
• 单一同位素质量: 411.2382732
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCc2n(c(nn2)C)CC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCn3c(CC2)nnc3C)nc2c1nccc2)C
• InChI: InChI=1S/C21H29N7O2/c1-15(14-30-3)28-18(23-17-6-5-10-22-21(17)28)7-4-8-20(29)26-11-9-19-25-24-16(2)27(19)13-12-26/h5-6,10,15H,4,7-9,11-14H2,1-3H3
• InChIKey: IRDLEVFVAQALTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}butan-1-one
• IUPAC传统名: 4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-1-{3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}butan-1-one
• 别名: 7-{4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.16553311
• LogD (pH = 7.4): 0.16641015
• Log P: 0.16642134
• 摩尔折射率: 113.8522 cm^3
• 极化性: 43.59087 Å^3
• 极化表面积: 90.96 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: 6
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.51
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 7