N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-amine

• ChemBase编号: 673454
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H21N5O3/c26-20(16-12-19-21-6-2-8-25(19)23-16)24-7-1-3-15(13-24)22-14-4-5-17-18(11-14)28-10-9-27-17/h2,4-6,8,11-12,15,22H,1,3,7,9-10,13H2
• InChIKey: XZNOPWQBTDIORO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4167962
• LogD (pH = 7.4): 1.5873365
• Log P: 1.5900115
• 摩尔折射率: 114.7248 cm^3
• 极化性: 38.789234 Å^3
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -4.8
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 3