2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 316147
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C19H23N5O2/c1-11-21-16(9-17(25)22-11)13-5-3-7-24(10-13)19-14(18(20)26)8-12-4-2-6-15(12)23-19/h8-9,13H,2-7,10H2,1H3,(H2,20,26)(H,21,22,25)
• InChIKey: XUTUWXARNAVTCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[3-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.65392
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1026058
• LogD (pH = 7.4): 2.700997
• Log P: 2.7181153
• 摩尔折射率: 99.9958 cm^3
• 极化性: 36.651333 Å^3
• 极化表面积: 105.23 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: 2
• Log P: 0.58
• LOG S: -2.27
• 极化表面积: 105.23 Å^2
• 可自由旋转的化学键: 3