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

• ChemBase编号: 498164
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCCNC)CC1
• Canonical SMILES: CNCCNC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H29N5O/c1-23-12-13-24-22(28)17-10-14-27(15-11-17)21-18-8-5-9-19(18)25-20(26-21)16-6-3-2-4-7-16/h2-4,6-7,17,23H,5,8-15H2,1H3,(H,24,28)
• InChIKey: STPNRBDRUPIRID-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-4-carboxamide
• IUPAC传统名: N-[2-(methylamino)ethyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• 别名: N-[2-(methylamino)ethyl]-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.592456
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.48646224
• LogD (pH = 7.4): 1.0376384
• Log P: 3.200499
• 摩尔折射率: 123.1581 cm^3
• 极化性: 43.172165 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: 2.0
• LOG S: -3.67
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6