1-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 680105
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: c1(c2nc(N3CCN(Cc4sccc4)CCC3)ncc2C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(ncc1C)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H24N6S/c1-15-11-20-19(22-18(15)16-12-21-23(2)13-16)25-7-4-6-24(8-9-25)14-17-5-3-10-26-17/h3,5,10-13H,4,6-9,14H2,1-2H3
• InChIKey: CIDGXSMBHYTALS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 1-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36746284
• LogD (pH = 7.4): 2.0875294
• Log P: 3.3553562
• 摩尔折射率: 118.2237 cm^3
• 极化性: 41.05858 Å^3
• 极化表面积: 50.08 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: 2.42
• LOG S: -2.94
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4