N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-ethyl-N-methyl-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 859539
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1c(nc(cc1N(Cc1c2c(n[nH]1)CCC2)C)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C18H26N6O/c1-3-13-11-17(20-18(19-13)24-7-9-25-10-8-24)23(2)12-16-14-5-4-6-15(14)21-22-16/h11H,3-10,12H2,1-2H3,(H,21,22)
• InChIKey: ADEMRHNLCDFAHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-ethyl-N-methyl-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-ethyl-N-methyl-2-(morpholin-4-yl)pyrimidin-4-amine
• 别名: 6-ethyl-N-methyl-2-morpholin-4-yl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.662836
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.353473
• LogD (pH = 7.4): 2.681567
• Log P: 2.982732
• 摩尔折射率: 100.7668 cm^3
• 极化性: 36.482113 Å^3
• 极化表面积: 70.17 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.92
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 5