N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 485391
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c12C(C(=O)NCc3nc4c(cn3)CCC4)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C15H18N6O/c22-15(14-13-11(4-5-16-14)19-8-20-13)18-7-12-17-6-9-2-1-3-10(9)21-12/h6,8,14,16H,1-5,7H2,(H,18,22)(H,19,20)
• InChIKey: VFCBQDYWMXGYTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.255544
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6135333
• LogD (pH = 7.4): -0.4090084
• Log P: -0.30779856
• 摩尔折射率: 80.9801 cm^3
• 极化性: 30.74504 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.24
• LOG S: -1.63
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 3