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

• ChemBase编号: 510575
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCC(CC1)C)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCC(CC2)C)nc2c1nccc2)C
• InChI: InChI=1S/C20H30N4O2/c1-15-9-12-23(13-10-15)19(25)8-4-7-18-22-17-6-5-11-21-20(17)24(18)16(2)14-26-3/h5-6,11,15-16H,4,7-10,12-14H2,1-3H3
• InChIKey: KLHRBHRVUAVOQP-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-(4-methylpiperidin-1-yl)butan-1-one
• IUPAC传统名: 4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-1-(4-methylpiperidin-1-yl)butan-1-one
• 别名: 3-(2-methoxy-1-methylethyl)-2-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1726468
• LogD (pH = 7.4): 2.1728575
• Log P: 2.1728601
• 摩尔折射率: 101.3644 cm^3
• 极化性: 39.962116 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.28
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7