1-(cyclopropylmethyl)-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 584926
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c12c(C(=O)N3CC(N(CC4CC4)CCC3)C(C)C)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C21H31N5O/c1-14(2)19-13-25(9-5-8-24(19)12-17-6-7-17)21(27)18-11-22-26-16(4)10-15(3)23-20(18)26/h10-11,14,17,19H,5-9,12-13H2,1-4H3
• InChIKey: TYPLWLYJOVLWPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-2-isopropyl-1,4-diazepane
• 别名: 3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• LogD (pH = 7.4): 0.25936463
• Log P: 2.2736235
• 摩尔折射率: 118.6585 cm^3
• 极化性: 40.923748 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0887166

Provided by Chembridge

• Log P: 1.25
• LOG S: -2.96
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0