diethyl(3-{4-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}propyl)amine

• ChemBase编号: 700888
• 分子式: C14H26N4
• 平均质量: 250.38304
• 单一同位素质量: 250.21574685
• SMILES: c12nc[nH]c1CCNC2(CCCN(CC)CC)C
• Canonical SMILES: CCN(CCCC1(C)NCCc2c1nc[nH]2)CC
• InChI: InChI=1S/C14H26N4/c1-4-18(5-2)10-6-8-14(3)13-12(7-9-17-14)15-11-16-13/h11,17H,4-10H2,1-3H3,(H,15,16)
• InChIKey: QPOXZVUVIWXHRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl(3-{4-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}propyl)amine
• IUPAC传统名: diethyl(3-{4-methyl-1H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}propyl)amine
• 别名: N,N-diethyl-3-(4-methyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)propan-1-amine

理论计算性质

JChem

• Acid pKa: 12.965801
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.8763046
• LogD (pH = 7.4): -2.671599
• Log P: 1.1800897
• 摩尔折射率: 76.521 cm^3
• 极化性: 29.651218 Å^3
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.14
• LOG S: -0.99
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 6