4-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 534499
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c12c(sc(c2C)C)ncnc1N1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C19H27N5OS/c1-13-14(2)26-18-16(13)17(20-12-21-18)24-10-9-23(4)19(11-24)6-5-15(25)22(3)8-7-19/h12H,5-11H2,1-4H3
• InChIKey: CAMHIXBDZFHXHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.29724926
• LogD (pH = 7.4): 1.4690548
• Log P: 2.5181627
• 摩尔折射率: 106.5155 cm^3
• 极化性: 40.249054 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.02
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1