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

• ChemBase编号: 628210
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(CC1)NCCc1cnccc1
• Canonical SMILES: Cc1nc(N2CCC(CC2)NCCc2cccnc2)c2c(n1)scc2
• InChI: InChI=1S/C19H23N5S/c1-14-22-18(17-7-12-25-19(17)23-14)24-10-5-16(6-11-24)21-9-4-15-3-2-8-20-13-15/h2-3,7-8,12-13,16,21H,4-6,9-11H2,1H3
• InChIKey: CFXALTZDITZCEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46202877
• LogD (pH = 7.4): 0.46081945
• Log P: 2.9892838
• 摩尔折射率: 102.7486 cm^3
• 极化性: 39.261368 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 1.91
• LOG S: -1.1
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5