N-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)pyrimidin-2-amine

• ChemBase编号: 696737
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: n12c(cc(nc1ccn2)CC)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: CCc1cc(N2CCC(CC2)Nc2ncccn2)n2c(n1)ccn2
• InChI: InChI=1S/C17H21N7/c1-2-13-12-16(24-15(21-13)4-9-20-24)23-10-5-14(6-11-23)22-17-18-7-3-8-19-17/h3-4,7-9,12,14H,2,5-6,10-11H2,1H3,(H,18,19,22)
• InChIKey: RJNHIAOQHRUFPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)pyrimidin-2-amine
• 别名: N-[1-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidinyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.167957
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7168597
• LogD (pH = 7.4): 1.7201082
• Log P: 1.7201498
• 摩尔折射率: 104.999 cm^3
• 极化性: 34.55583 Å^3
• 极化表面积: 71.24 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: 1.84
• LOG S: -3.13
• 极化表面积: 71.24 Å^2
• 可自由旋转的化学键: 4