6-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-3-yl)-2-methylpyrimidin-4-ol

• ChemBase编号: 595593
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2CC(c3nc(nc(c3)O)C)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C20H24N4O3/c1-12-21-17(10-18(25)22-12)14-6-4-8-24(11-14)20(26)15-9-13-5-3-7-16(13)23-19(15)27-2/h9-10,14H,3-8,11H2,1-2H3,(H,21,22,25)
• InChIKey: WPOSFSRIYDROET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.790255
• LogD (pH = 7.4): 2.7907832
• Log P: 2.7908008
• 摩尔折射率: 101.8238 cm^3
• 极化性: 38.116657 Å^3
• 极化表面积: 88.44 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: 6
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.61
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 3