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

• ChemBase编号: 605502
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c12c(sc(c2C)C)ncnc1NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C19H23N5S/c1-13-14(2)25-19-17(13)18(21-12-22-19)23-16-7-5-9-24(11-16)10-15-6-3-4-8-20-15/h3-4,6,8,12,16H,5,7,9-11H2,1-2H3,(H,21,22,23)
• InChIKey: HHMNEUHBSVKVDX-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-(pyridin-2-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-1-(pyridin-2-ylmethyl)piperidin-3-amine
• 别名: 5,6-dimethyl-N-[1-(2-pyridinylmethyl)-3-piperidinyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.889854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.731031
• LogD (pH = 7.4): 3.3105478
• Log P: 3.5922217
• 摩尔折射率: 103.7836 cm^3
• 极化性: 39.248165 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -2.26
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4