N-tert-butyl-4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 424527
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCC1Oc2c(OC1)cccc2)C)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1COc3c(O1)cccc3)ncn2)NC(C)(C)C
• InChI: InChI=1S/C21H24N4O3S/c1-12-16-18(22-9-13-10-27-14-7-5-6-8-15(14)28-13)23-11-24-20(16)29-17(12)19(26)25-21(2,3)4/h5-8,11,13H,9-10H2,1-4H3,(H,25,26)(H,22,23,24)
• InChIKey: UKOKQGNYRAUVQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-tert-butyl-4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(tert-butyl)-4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.8594265
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5077307
• LogD (pH = 7.4): 3.5091965
• Log P: 3.5092154
• 摩尔折射率: 113.8449 cm^3
• 极化性: 42.936573 Å^3
• 极化表面积: 85.37 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: 5
• 质子供体: 2
• Log P: 4.27
• LOG S: -5.94
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 5