2-methyl-2-[(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)formamido]propanamide

• ChemBase编号: 368448
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NC(C(=O)N)(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NC(C(=O)N)(C)C
• InChI: InChI=1S/C23H29N5O2/c1-23(2,22(24)30)27-21(29)16-10-7-13-28(14-16)20-17-11-6-12-18(17)25-19(26-20)15-8-4-3-5-9-15/h3-5,8-9,16H,6-7,10-14H2,1-2H3,(H2,24,30)(H,27,29)
• InChIKey: NVEDJWUQTFDYRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)formamido]propanamide
• IUPAC传统名: 2-methyl-2-[(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)formamido]propanamide
• 别名: N-(2-amino-1,1-dimethyl-2-oxoethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.467598
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8878765
• LogD (pH = 7.4): 3.27124
• Log P: 3.2792315
• 摩尔折射率: 127.3937 cm^3
• 极化性: 44.6905 Å^3
• 极化表面积: 101.21 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: 2
• Log P: 2.11
• LOG S: -3.97
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5