N-(2,2-dimethyloxan-4-yl)-N-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase编号: 516614
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c12c(N(C3CC(OCC3)(C)C)CC)ncnc1sc1c2CCNC1
• Canonical SMILES: CCN(c1ncnc2c1c1CCNCc1s2)C1CCOC(C1)(C)C
• InChI: InChI=1S/C18H26N4OS/c1-4-22(12-6-8-23-18(2,3)9-12)16-15-13-5-7-19-10-14(13)24-17(15)21-11-20-16/h11-12,19H,4-10H2,1-3H3
• InChIKey: KPJKQFZZXYBNNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27153575
• LogD (pH = 7.4): 1.2358528
• Log P: 2.7415462
• 摩尔折射率: 99.3799 cm^3
• 极化性: 37.967045 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.82
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3