N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 617318
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: S1(=O)(=O)CC(NC(=O)c2c(nc(N3CCN(CC3)C)nc2)C)C=C1
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H21N5O3S/c1-11-13(14(21)18-12-3-8-24(22,23)10-12)9-16-15(17-11)20-6-4-19(2)5-7-20/h3,8-9,12H,4-7,10H2,1-2H3,(H,18,21)
• InChIKey: HCZLOHFIFVBVTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.161627
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6849117
• LogD (pH = 7.4): -1.2144799
• Log P: -1.0143802
• 摩尔折射率: 92.1747 cm^3
• 极化性: 34.935417 Å^3
• 极化表面积: 95.5 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: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.92
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3