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

• ChemBase编号: 732783
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c12c(C(=O)N3CC(N(C(=O)CC3)CC3CC3)C(C)C)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C21H29N5O2/c1-13(2)18-12-24(8-7-19(27)25(18)11-16-5-6-16)21(28)17-10-22-26-15(4)9-14(3)23-20(17)26/h9-10,13,16,18H,5-8,11-12H2,1-4H3
• InChIKey: HOAGVTBCULKMBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5504194
• LogD (pH = 7.4): 1.5504246
• Log P: 1.5504247
• 摩尔折射率: 118.1736 cm^3
• 极化性: 40.62743 Å^3
• 极化表面积: 70.81 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: 0
• Log P: 0.25
• LOG S: -3.52
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 4