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

• ChemBase编号: 778567
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: c12c(N3CCC(NC(c4ncncc4)C)CC3)ncnc1sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(ncn2)N1CCC(CC1)NC(c1ccncn1)C
• InChI: InChI=1S/C18H22N6S/c1-12-9-15-17(21-11-22-18(15)25-12)24-7-4-14(5-8-24)23-13(2)16-3-6-19-10-20-16/h3,6,9-11,13-14,23H,4-5,7-8H2,1-2H3
• InChIKey: ANBQOJQPWFIQSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.01800594
• LogD (pH = 7.4): 1.7358335
• Log P: 2.7365415
• 摩尔折射率: 101.2184 cm^3
• 极化性: 38.441177 Å^3
• 极化表面积: 66.83 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: 1.3
• LOG S: -1.89
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4