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

• ChemBase编号: 317008
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCc1nc2c(c(n1)C)CCC2)C
• Canonical SMILES: CC(n1ccnc1C(C)C)C(=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C19H27N5O/c1-12(2)18-20-10-11-24(18)14(4)19(25)21-9-8-17-22-13(3)15-6-5-7-16(15)23-17/h10-12,14H,5-9H2,1-4H3,(H,21,25)
• InChIKey: ZQTBAJHCVHMUMZ-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)-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.1045265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4494171
• LogD (pH = 7.4): 2.339436
• Log P: 2.4751694
• 摩尔折射率: 97.3849 cm^3
• 极化性: 37.21475 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: 1.59
• LOG S: -3.05
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6