1-(pyridin-4-yl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepane

• ChemBase编号: 550033
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(c2ccncc2)CCC1)C
• Canonical SMILES: Cc1cc(N2CCCN(CC2)c2ccncc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H24N6/c1-14-13-18(25-19(21-14)15(2)16(3)22-25)24-10-4-9-23(11-12-24)17-5-7-20-8-6-17/h5-8,13H,4,9-12H2,1-3H3
• InChIKey: LCXJWBVBHXBGQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-4-yl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepane
• IUPAC传统名: 1-(pyridin-4-yl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepane
• 别名: 2,3,5-trimethyl-7-[4-(4-pyridinyl)-1,4-diazepan-1-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2236845
• LogD (pH = 7.4): 1.3692975
• Log P: 2.2069962
• 摩尔折射率: 110.9368 cm^3
• 极化性: 37.116127 Å^3
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.9
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 2