1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 497059
• 分子式: C26H29N5O
• 平均质量: 427.54136
• 单一同位素质量: 427.23721057
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCCc2ncccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCCc1ccccn1
• InChI: InChI=1S/C26H29N5O/c32-26(28-16-14-21-11-4-5-15-27-21)20-10-7-17-31(18-20)25-22-12-6-13-23(22)29-24(30-25)19-8-2-1-3-9-19/h1-5,8-9,11,15,20H,6-7,10,12-14,16-18H2,(H,28,32)
• InChIKey: WGKOFQKMQIUOOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.400219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.158738
• LogD (pH = 7.4): 4.586901
• Log P: 4.595492
• 摩尔折射率: 136.9126 cm^3
• 极化性: 48.502872 Å^3
• 极化表面积: 71.01 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: 3.98
• LOG S: -7.11
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6