2-tert-butyl-4-hydroxy-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)pyrimidine-5-carboxamide

• ChemBase编号: 779760
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(c(C(=O)NCCc2nc3c(c(n2)C)CCC3)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C19H25N5O2/c1-11-12-6-5-7-14(12)23-15(22-11)8-9-20-16(25)13-10-21-18(19(2,3)4)24-17(13)26/h10H,5-9H2,1-4H3,(H,20,25)(H,21,24,26)
• InChIKey: QLUUZMCTJMFNKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.8890705
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.881382
• LogD (pH = 7.4): 3.881583
• Log P: 3.881724
• 摩尔折射率: 99.8545 cm^3
• 极化性: 37.190033 Å^3
• 极化表面积: 100.89 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: 6
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.73
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 5