N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 834792
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: O=C(CCc1cc2n(n1)CCNC2)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C19H26N6O/c1-13-16-3-2-4-17(16)23-18(22-13)7-8-21-19(26)6-5-14-11-15-12-20-9-10-25(15)24-14/h11,20H,2-10,12H2,1H3,(H,21,26)
• InChIKey: HHUOIUBJKXJQAL-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)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.311337
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6028461
• LogD (pH = 7.4): 0.07938926
• Log P: 0.5180169
• 摩尔折射率: 110.8575 cm^3
• 极化性: 38.007107 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.92
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6