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

• ChemBase编号: 789455
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(c2c(nc(n1)C)scc2)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C19H27N5OS/c1-4-23-9-8-19(7-5-16(23)25)13-24(11-10-22(19)3)17-15-6-12-26-18(15)21-14(2)20-17/h6,12H,4-5,7-11,13H2,1-3H3
• InChIKey: XMXNFADVWFBGTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-{2-methylthieno[2,3-d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-{2-methylthieno[2,3-d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-(2-methylthieno[2,3-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): -0.64643866
• LogD (pH = 7.4): 1.2076331
• Log P: 2.207746
• 摩尔折射率: 105.791 cm^3
• 极化性: 40.335964 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 2.34
• LOG S: -3.92
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2