N-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decan-3-amine

• ChemBase编号: 727783
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c12c(sc(c2C)C)ncnc1NC1CC2(OC1)CCNCC2
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)NC1COC2(C1)CCNCC2
• InChI: InChI=1S/C16H22N4OS/c1-10-11(2)22-15-13(10)14(18-9-19-15)20-12-7-16(21-8-12)3-5-17-6-4-16/h9,12,17H,3-8H2,1-2H3,(H,18,19,20)
• InChIKey: XELATEPMMJSTSE-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-oxa-8-azaspiro[4.5]decan-3-amine
• IUPAC传统名: N-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decan-3-amine
• 别名: N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine

理论计算性质

JChem

• Acid pKa: 17.065317
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2390767
• LogD (pH = 7.4): -0.5322583
• Log P: 1.9884934
• 摩尔折射率: 90.2759 cm^3
• 极化性: 34.20654 Å^3
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -2.74
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 2