N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 842508
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nc3c(c(n2)C)CCC3)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C22H33N5O3/c1-16-18-3-2-4-19(18)25-20(24-16)7-8-23-22(29)17-5-6-21(28)27(15-17)10-9-26-11-13-30-14-12-26/h17H,2-15H2,1H3,(H,23,29)
• InChIKey: NIXKMUBTGOMSKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.44907
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.68983287
• LogD (pH = 7.4): 0.15595433
• Log P: 0.19060957
• 摩尔折射率: 114.1899 cm^3
• 极化性: 43.93274 Å^3
• 极化表面积: 87.66 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: 6
• 质子供体: 1
• Log P: 0.23
• LOG S: -1.99
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 7