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

• ChemBase编号: 649520
• 分子式: C22H30N6O2
• 平均质量: 410.5126
• 单一同位素质量: 410.24302423
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1Cc2n(nc(c2)C)CCC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCCn3c(C2)cc(n3)C)nc2c1nccc2)C
• InChI: InChI=1S/C22H30N6O2/c1-16-13-18-14-26(11-6-12-27(18)25-16)21(29)9-4-8-20-24-19-7-5-10-23-22(19)28(20)17(2)15-30-3/h5,7,10,13,17H,4,6,8-9,11-12,14-15H2,1-3H3
• InChIKey: BDJOWAPWHTUSRX-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-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}butan-1-one
• IUPAC传统名: 4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-1-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}butan-1-one
• 别名: 5-{4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-2-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1266173
• LogD (pH = 7.4): 1.1276016
• Log P: 1.1276141
• 摩尔折射率: 125.5552 cm^3
• 极化性: 44.445484 Å^3
• 极化表面积: 78.07 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: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -4.21
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 7