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

• ChemBase编号: 718828
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCCNC)CCC1
• Canonical SMILES: CNCCNC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H29N5O/c1-23-12-13-24-22(28)17-9-6-14-27(15-17)21-18-10-5-11-19(18)25-20(26-21)16-7-3-2-4-8-16/h2-4,7-8,17,23H,5-6,9-15H2,1H3,(H,24,28)
• InChIKey: GHPUNCPBXBVNCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.605524
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.33664313
• LogD (pH = 7.4): 1.1836972
• Log P: 3.3464386
• 摩尔折射率: 123.0041 cm^3
• 极化性: 43.17215 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 2.03
• LOG S: -3.7
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6