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

• ChemBase编号: 835071
• 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)N(CCC(=O)N)C)CCC1
• Canonical SMILES: NC(=O)CCN(C(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C23H29N5O2/c1-27(14-12-20(24)29)23(30)17-9-6-13-28(15-17)22-18-10-5-11-19(18)25-21(26-22)16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3,(H2,24,29)
• InChIKey: MWZUPRCXCVFAGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.062609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5196102
• LogD (pH = 7.4): 2.9041579
• Log P: 2.9121609
• 摩尔折射率: 127.7826 cm^3
• 极化性: 44.6905 Å^3
• 极化表面积: 92.42 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: 1.39
• LOG S: -3.36
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 6