3-[(2-methoxyethyl)(methyl)amino]-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 661730
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)CCN(CCOC)C)C2
• Canonical SMILES: COCCN(CCC(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)OC)C
• InChI: InChI=1S/C20H28N4O3/c1-23(11-12-26-2)9-8-19(25)24-10-7-17-18(14-24)22-20(21-17)15-5-4-6-16(13-15)27-3/h4-6,13H,7-12,14H2,1-3H3,(H,21,22)
• InChIKey: XBGYQMQEYYAOLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methoxyethyl)(methyl)amino]-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 3-[(2-methoxyethyl)(methyl)amino]-1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• 别名: (2-methoxyethyl){3-[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-3-oxopropyl}methylamine

理论计算性质

JChem

• Acid pKa: 11.679798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5419466
• LogD (pH = 7.4): -0.6670099
• Log P: 0.78436166
• 摩尔折射率: 115.3387 cm^3
• 极化性: 41.034054 Å^3
• 极化表面积: 70.69 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: 0.77
• LOG S: -2.57
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 8