2-{[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 699110
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(c1nc2CCCc2cc1C(=O)N)C
• InChI: InChI=1S/C16H21N5O/c1-3-21-8-7-18-14(21)10-20(2)16-12(15(17)22)9-11-5-4-6-13(11)19-16/h7-9H,3-6,10H2,1-2H3,(H2,17,22)
• InChIKey: DADFIYCKABTROM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-{[(1-ethylimidazol-2-yl)methyl](methyl)amino}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.053184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35455653
• LogD (pH = 7.4): 1.4176139
• Log P: 1.4499701
• 摩尔折射率: 86.7187 cm^3
• 极化性: 31.747438 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.81
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5