N-(cyclopropylmethyl)-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 618941
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c12c(c(sc1ncnc2N1CCN(CC1)C)C(=O)NCC1CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1c(C)c(s2)C(=O)NCC1CC1
• InChI: InChI=1S/C17H23N5OS/c1-11-13-15(22-7-5-21(2)6-8-22)19-10-20-17(13)24-14(11)16(23)18-9-12-3-4-12/h10,12H,3-9H2,1-2H3,(H,18,23)
• InChIKey: QXZWJYPBBNRCSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(cyclopropylmethyl)-5-methyl-4-(4-methyl-1-piperazinyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.620631
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35108736
• LogD (pH = 7.4): 1.9892535
• Log P: 2.3435977
• 摩尔折射率: 97.5496 cm^3
• 极化性: 36.459778 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.54
• LOG S: -3.84
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4