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

• ChemBase编号: 516696
• 分子式: C18H25N7S
• 平均质量: 371.503
• 单一同位素质量: 371.18921484
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(CC1)NCCCn1nncc1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)N1CCC(CC1)NCCCn1nncc1
• InChI: InChI=1S/C18H25N7S/c1-13-14(2)26-18-16(13)17(20-12-21-18)24-9-4-15(5-10-24)19-6-3-8-25-11-7-22-23-25/h7,11-12,15,19H,3-6,8-10H2,1-2H3
• InChIKey: AIPWIZDENLXEQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5325558
• LogD (pH = 7.4): -0.10610037
• Log P: 2.707429
• 摩尔折射率: 117.2258 cm^3
• 极化性: 39.69157 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.55
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6