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

• ChemBase编号: 625608
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(c(c2c(s1)ncnc2N1CCN(CC1)C)C)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(ncn2)N1CCN(CC1)C)CC(=C)C
• InChI: InChI=1S/C19H27N5OS/c1-6-23(11-13(2)3)19(25)16-14(4)15-17(20-12-21-18(15)26-16)24-9-7-22(5)8-10-24/h12H,2,6-11H2,1,3-5H3
• InChIKey: RKWBSKZQMJXGPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1262537
• LogD (pH = 7.4): 2.764142
• Log P: 3.1181157
• 摩尔折射率: 108.6976 cm^3
• 极化性: 40.617165 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.57
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4