4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1-[3-(morpholin-4-yl)azetidin-1-yl]butan-1-one

• ChemBase编号: 841906
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CC(N2CCOCC2)C1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CC(C2)N2CCOCC2)nc2c1nccc2)C
• InChI: InChI=1S/C21H31N5O3/c1-16(15-28-2)26-19(23-18-5-4-8-22-21(18)26)6-3-7-20(27)25-13-17(14-25)24-9-11-29-12-10-24/h4-5,8,16-17H,3,6-7,9-15H2,1-2H3
• InChIKey: BHZXLTQVWMOFTR-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-(morpholin-4-yl)azetidin-1-yl]butan-1-one
• IUPAC传统名: 4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-1-[3-(morpholin-4-yl)azetidin-1-yl]butan-1-one
• 别名: 3-(2-methoxy-1-methylethyl)-2-[4-(3-morpholin-4-ylazetidin-1-yl)-4-oxobutyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.37788168
• LogD (pH = 7.4): 0.71725243
• Log P: 0.72386104
• 摩尔折射率: 109.4686 cm^3
• 极化性: 43.30471 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.64
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 8