N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide

• ChemBase编号: 734318
• 分子式: C16H27N5OS
• 平均质量: 337.48348
• 单一同位素质量: 337.19363151
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)C[C@H]1NC(=S)N[C@@H](C1)C
• Canonical SMILES: CCC(n1ncc(c1NC(=O)C[C@@H]1C[C@@H](C)NC(=S)N1)C)CC
• InChI: InChI=1S/C16H27N5OS/c1-5-13(6-2)21-15(10(3)9-17-21)20-14(22)8-12-7-11(4)18-16(23)19-12/h9,11-13H,5-8H2,1-4H3,(H,20,22)(H2,18,19,23)/t11-,12+/m1/s1
• InChIKey: HRELNBNVDPXUIO-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide
• IUPAC传统名: N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-2-[(4S*,6R*)-6-methyl-2-thioxohexahydropyrimidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.839323
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.3364005
• LogD (pH = 7.4): 2.336462
• Log P: 2.336463
• 摩尔折射率: 108.3869 cm^3
• 极化性: 37.0977 Å^3
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.65
• LOG S: -3.07
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 6