2-amino-N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 530100
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1nc3c(cn1)CCC3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C17H19N7O/c1-2-24-15-13(23-17(24)18)6-11(8-20-15)16(25)21-9-14-19-7-10-4-3-5-12(10)22-14/h6-8H,2-5,9H2,1H3,(H2,18,23)(H,21,25)
• InChIKey: UKUINMIUFDQINC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0964
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0345634
• LogD (pH = 7.4): 1.0698987
• Log P: 1.0703698
• 摩尔折射率: 93.8033 cm^3
• 极化性: 34.968597 Å^3
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -2.71
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 4