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

• ChemBase编号: 853483
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c12c(C(=O)N3CC(N(CC4CC4)CCC3)C(C)C)c(nn1c(cc(n2)C)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(c(n2)C)C(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C22H33N5O/c1-14(2)19-13-26(10-6-9-25(19)12-18-7-8-18)22(28)20-17(5)24-27-16(4)11-15(3)23-21(20)27/h11,14,18-19H,6-10,12-13H2,1-5H3
• InChIKey: VUKKZPCZXHQQNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.95630115
• LogD (pH = 7.4): 0.39447534
• Log P: 2.4049935
• 摩尔折射率: 123.25 cm^3
• 极化性: 42.684967 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.46
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4