1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 392801
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n12c(nc(cc1N1CCN(c3c(cncc3)C)CCC1)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCCN(CC1)c1ccncc1C)C(C)C
• InChI: InChI=1S/C21H28N6/c1-15(2)18-13-21(27-20(23-18)12-17(4)24-27)26-9-5-8-25(10-11-26)19-6-7-22-14-16(19)3/h6-7,12-15H,5,8-11H2,1-4H3
• InChIKey: ASGWOCUGZBQXPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 5-isopropyl-2-methyl-7-[4-(3-methyl-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): 2.4656863
• LogD (pH = 7.4): 2.5262454
• Log P: 3.4505184
• 摩尔折射率: 120.1382 cm^3
• 极化性: 40.803272 Å^3
• 极化表面积: 49.56 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: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.86
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 3