1,9-dimethyl-4-{7-methylthieno[3,2-d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 829347
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c12c(N3CC4(N(CC3)C)CCN(C(=O)CC4)C)ncnc2c(cs1)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)c1ncnc2c1scc2C
• InChI: InChI=1S/C18H25N5OS/c1-13-10-25-16-15(13)19-12-20-17(16)23-9-8-22(3)18(11-23)5-4-14(24)21(2)7-6-18/h10,12H,4-9,11H2,1-3H3
• InChIKey: KZCSBUUOPKWFQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-{7-methylthieno[3,2-d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-{7-methylthieno[3,2-d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-(7-methylthieno[3,2-d]pyrimidin-4-yl)-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): -0.7678194
• LogD (pH = 7.4): 1.0077565
• Log P: 1.8906903
• 摩尔折射率: 101.1346 cm^3
• 极化性: 39.143787 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: 2.9
• LOG S: -4.3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1