1-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 795115
• 分子式: C22H25N5O3S
• 平均质量: 439.5306
• 单一同位素质量: 439.16781069
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H25N5O3S/c1-13-18-20(23-9-14-4-5-16-17(8-14)30-12-29-16)24-11-25-21(18)31-19(13)22(28)27-7-6-15(10-27)26(2)3/h4-5,8,11,15H,6-7,9-10,12H2,1-3H3,(H,23,24,25)
• InChIKey: GEDSETPNVXUJFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-6-{[3-(dimethylamino)-1-pyrrolidinyl]carbonyl}-5-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.506582
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.47874308
• LogD (pH = 7.4): 1.1929916
• Log P: 2.618864
• 摩尔折射率: 121.1846 cm^3
• 极化性: 45.574055 Å^3
• 极化表面积: 79.82 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: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.64
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 4