1-[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]-N,N-diethylpyrrolidin-3-amine

• ChemBase编号: 394768
• 分子式: C22H33N5OS
• 平均质量: 415.59532
• 单一同位素质量: 415.2405817
• SMILES: c1(c(c2c(s1)ncnc2N1CCCCCC1)C)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1sc2c(c1C)c(ncn2)N1CCCCCC1)CC
• InChI: InChI=1S/C22H33N5OS/c1-4-25(5-2)17-10-13-27(14-17)22(28)19-16(3)18-20(23-15-24-21(18)29-19)26-11-8-6-7-9-12-26/h15,17H,4-14H2,1-3H3
• InChIKey: BKTCYWOOGYSUNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]-N,N-diethylpyrrolidin-3-amine
• IUPAC传统名: 1-[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]-N,N-diethylpyrrolidin-3-amine
• 别名: 1-{[4-(1-azepanyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]carbonyl}-N,N-diethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5691534
• LogD (pH = 7.4): 1.9595906
• Log P: 3.914974
• 摩尔折射率: 121.2801 cm^3
• 极化性: 45.653973 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: 4.37
• LOG S: -3.85
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2