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

• ChemBase编号: 732598
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1n(c(c(c1C)CCC(=O)NCCc1nc2c(c(n1)C)CCC2)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C19H27N5O/c1-12-16-6-5-7-17(16)22-18(21-12)10-11-20-19(25)9-8-15-13(2)23-24(4)14(15)3/h5-11H2,1-4H3,(H,20,25)
• InChIKey: GTRNLQODXOGXGG-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-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.410316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7166322
• LogD (pH = 7.4): 1.719455
• Log P: 1.7194911
• 摩尔折射率: 109.866 cm^3
• 极化性: 37.04868 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.11
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6