1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-N-(thiolan-3-yl)piperidin-4-amine

• ChemBase编号: 580978
• 分子式: C16H22N4S2
• 平均质量: 334.50268
• 单一同位素质量: 334.12858872
• SMILES: c12c(N3CCC(NC4CCSC4)CC3)ncnc1sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(ncn2)N1CCC(CC1)NC1CSCC1
• InChI: InChI=1S/C16H22N4S2/c1-11-8-14-15(17-10-18-16(14)22-11)20-5-2-12(3-6-20)19-13-4-7-21-9-13/h8,10,12-13,19H,2-7,9H2,1H3
• InChIKey: BRXXRFNHVTWTCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-N-(thiolan-3-yl)piperidin-4-amine
• IUPAC传统名: 1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-N-(thiolan-3-yl)piperidin-4-amine
• 别名: 1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-N-(tetrahydro-3-thienyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3105407
• LogD (pH = 7.4): 0.35305467
• Log P: 2.9221358
• 摩尔折射率: 95.7115 cm^3
• 极化性: 36.65421 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.54
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3