N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 395681
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H22N4O3/c1-11-9-12(2)22(18(24)20-11)8-7-19-16(23)14-10-13-5-4-6-15(13)21-17(14)25-3/h9-10H,4-8H2,1-3H3,(H,19,23)
• InChIKey: FHXDULFHYMCBNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.41832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.011624
• LogD (pH = 7.4): 1.0121628
• Log P: 1.01217
• 摩尔折射率: 95.4124 cm^3
• 极化性: 35.166153 Å^3
• 极化表面积: 83.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.51
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 5