2-methyl-6-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 315071
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n12c(=O)c(C(=O)N3CCN(Cc4sccc4)CCC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1cc2n(n1)c(=O)c(c[nH]2)C(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H21N5O2S/c1-13-10-16-19-11-15(18(25)23(16)20-13)17(24)22-6-3-5-21(7-8-22)12-14-4-2-9-26-14/h2,4,9-11,19H,3,5-8,12H2,1H3
• InChIKey: IBHKWQYPFOHAFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-6-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.883754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4536624
• LogD (pH = 7.4): 0.30983806
• Log P: 1.0090231
• 摩尔折射率: 101.5263 cm^3
• 极化性: 37.827023 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.23
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 3