N-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase编号: 572946
• 分子式: C17H20N6S
• 平均质量: 340.4459
• 单一同位素质量: 340.14701567
• SMILES: c12c(sc(c2C)C)ncnc1NC1CN(c2ncccn2)CCC1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H20N6S/c1-11-12(2)24-16-14(11)15(20-10-21-16)22-13-5-3-8-23(9-13)17-18-6-4-7-19-17/h4,6-7,10,13H,3,5,8-9H2,1-2H3,(H,20,21,22)
• InChIKey: PWKFXVVXBZBMPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC传统名: N-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-1-(pyrimidin-2-yl)piperidin-3-amine
• 别名: 5,6-dimethyl-N-[1-(2-pyrimidinyl)-3-piperidinyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.860125
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6396706
• LogD (pH = 7.4): 3.6502094
• Log P: 3.650345
• 摩尔折射率: 98.9589 cm^3
• 极化性: 36.138046 Å^3
• 极化表面积: 66.83 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: 4
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.14
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 3