N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 363153
• 分子式: C22H24N4O3S
• 平均质量: 424.51596
• 单一同位素质量: 424.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)N1C(C)CCCC1
• Canonical SMILES: CC1CCCCN1C(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N4O3S/c1-13-5-3-4-8-26(13)22(27)19-14(2)18-20(24-11-25-21(18)30-19)23-10-15-6-7-16-17(9-15)29-12-28-16/h6-7,9,11,13H,3-5,8,10,12H2,1-2H3,(H,23,24,25)
• InChIKey: WPRLELPBEAIABK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-6-[(2-methyl-1-piperidinyl)carbonyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.506435
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.917544
• LogD (pH = 7.4): 3.918941
• Log P: 3.918959
• 摩尔折射率: 117.1597 cm^3
• 极化性: 44.044853 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.21
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4