1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase编号: 583123
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: Cc1nc2ccsc2c(n1)N1CCN(CC1)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C16H17N5OS/c1-11-18-12-4-10-23-14(12)15(19-11)20-6-8-21(9-7-20)16(22)13-3-2-5-17-13/h2-5,10,17H,6-9H2,1H3
• InChIKey: YCNKWDPNUQXCCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC传统名: 1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-(1H-pyrrole-2-carbonyl)piperazine
• 别名: 2-methyl-4-[4-(1H-pyrrol-2-ylcarbonyl)piperazin-1-yl]thieno[3,2-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.757106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3306136
• LogD (pH = 7.4): 2.3985531
• Log P: 2.399493
• 摩尔折射率: 90.685 cm^3
• 极化性: 34.396317 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.24
• LOG S: -3.7
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2