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

• ChemBase编号: 854296
• 分子式: C26H29N5O
• 平均质量: 427.54136
• 单一同位素质量: 427.23721057
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NCCc1ccccn1
• InChI: InChI=1S/C26H29N5O/c32-26(28-16-12-21-9-4-5-15-27-21)20-13-17-31(18-14-20)25-22-10-6-11-23(22)29-24(30-25)19-7-2-1-3-8-19/h1-5,7-9,15,20H,6,10-14,16-18H2,(H,28,32)
• InChIKey: DVIZUCMBVLJQPV-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-4-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-[2-(pyridin-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[2-(2-pyridinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.375372
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0089283
• LogD (pH = 7.4): 4.4408426
• Log P: 4.449552
• 摩尔折射率: 137.0666 cm^3
• 极化性: 48.502884 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: 3.1
• LOG S: -7.11
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6