2-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 416829
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(c2c(nc(n1)C)scc2)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: Cc1nc(N(Cc2ccncc2)CC2CCCO2)c2c(n1)scc2
• InChI: InChI=1S/C18H20N4OS/c1-13-20-17(16-6-10-24-18(16)21-13)22(12-15-3-2-9-23-15)11-14-4-7-19-8-5-14/h4-8,10,15H,2-3,9,11-12H2,1H3
• InChIKey: SLJJDFFTQPEBEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: 2-methyl-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1991694
• LogD (pH = 7.4): 3.402512
• Log P: 3.405495
• 摩尔折射率: 96.0919 cm^3
• 极化性: 36.659508 Å^3
• 极化表面积: 51.14 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: 3.01
• LOG S: -2.95
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5