5-(2,6-dimethylpyrimidine-4-carbonyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 424768
• 分子式: C28H29N7O2
• 平均质量: 495.57556
• 单一同位素质量: 495.2382732
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1nc(nc(c1)C)C)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C28H29N7O2/c1-19-16-24(32-20(2)31-19)28(37)34-14-12-25-23(18-34)26(27(36)30-17-22-10-6-7-13-29-22)33-35(25)15-11-21-8-4-3-5-9-21/h3-10,13,16H,11-12,14-15,17-18H2,1-2H3,(H,30,36)
• InChIKey: UNQPHLPIZRQYEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylpyrimidine-4-carbonyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylpyrimidine-4-carbonyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-1-(2-phenylethyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.839034
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1997695
• LogD (pH = 7.4): 2.217712
• Log P: 2.217946
• 摩尔折射率: 152.1557 cm^3
• 极化性: 52.60817 Å^3
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.76
• LOG S: -7.5
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 7