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

• ChemBase编号: 670259
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c1(c2c(ncn1)CNCC2)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: C1NCc2c(C1)c(ncn2)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C17H24N6/c1-6-21-23(8-1)11-5-14-3-9-22(10-4-14)17-15-2-7-18-12-16(15)19-13-20-17/h1,6,8,13-14,18H,2-5,7,9-12H2
• InChIKey: YKVRNCCQPLMWOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.78570294
• LogD (pH = 7.4): 0.9298882
• Log P: 1.4969043
• 摩尔折射率: 103.4202 cm^3
• 极化性: 34.399906 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -2.05
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4