N-(2-phenylethyl)-1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 519632
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c2c(ncn1)CNCC2)N1CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1ncnc2c1CCNC2)NCCc1ccccc1
• InChI: InChI=1S/C21H27N5O/c27-21(23-11-6-16-4-2-1-3-5-16)17-8-12-26(13-9-17)20-18-7-10-22-14-19(18)24-15-25-20/h1-5,15,17,22H,6-14H2,(H,23,27)
• InChIKey: ZVKBNSJEHIDNHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylethyl)-1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(2-phenylethyl)-1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidine-4-carboxamide
• 别名: N-(2-phenylethyl)-1-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.468295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3475398
• LogD (pH = 7.4): 1.3679157
• Log P: 1.9349245
• 摩尔折射率: 107.9682 cm^3
• 极化性: 40.72151 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.38
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5