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

• ChemBase编号: 730805
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCC(CC1)CN)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCC(CC2)CN)nc2c1nccc2)C
• InChI: InChI=1S/C20H31N5O2/c1-15(14-27-2)25-18(23-17-5-4-10-22-20(17)25)6-3-7-19(26)24-11-8-16(13-21)9-12-24/h4-5,10,15-16H,3,6-9,11-14,21H2,1-2H3
• InChIKey: VSSNSMAVYFBFJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(aminomethyl)piperidin-1-yl]-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one
• IUPAC传统名: 1-[4-(aminomethyl)piperidin-1-yl]-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
• 别名: 1-(1-{4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}piperidin-4-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3085253
• LogD (pH = 7.4): -1.6958263
• Log P: 0.7072534
• 摩尔折射率: 104.8736 cm^3
• 极化性: 41.489494 Å^3
• 极化表面积: 86.27 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: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -3.13
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 8