methyl 1-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-2-carboxylate

• ChemBase编号: 494651
• 分子式: C20H27N5O3S
• 平均质量: 417.52508
• 单一同位素质量: 417.18346075
• SMILES: c1(c(c2c(s1)ncnc2N1CCN(CC1)C)C)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1sc2c(c1C)c(ncn2)N1CCN(CC1)C
• InChI: InChI=1S/C20H27N5O3S/c1-13-15-17(24-10-8-23(2)9-11-24)21-12-22-18(15)29-16(13)19(26)25-7-5-4-6-14(25)20(27)28-3/h12,14H,4-11H2,1-3H3
• InChIKey: VEWHAUMWYDIWMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-2-carboxylate
• IUPAC传统名: methyl 1-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-2-carboxylate
• 别名: methyl 1-{[5-methyl-4-(4-methyl-1-piperazinyl)thieno[2,3-d]pyrimidin-6-yl]carbonyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.48123255
• LogD (pH = 7.4): 2.1190362
• Log P: 2.4728963
• 摩尔折射率: 113.2453 cm^3
• 极化性: 42.787674 Å^3
• 极化表面积: 78.87 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: 6
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.76
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3