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

• ChemBase编号: 447833
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c12c(sc3c2CCNC3)ncnc1N(CC1OCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(c1ncnc2c1c1CCNCc1s2)CC1CCCO1)C
• InChI: InChI=1S/C18H27N5OS/c1-22(2)7-8-23(11-13-4-3-9-24-13)17-16-14-5-6-19-10-15(14)25-18(16)21-12-20-17/h12-13,19H,3-11H2,1-2H3
• InChIKey: XYBQAHUWZBBFKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-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-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• 别名: N,N-dimethyl-N'-(tetrahydrofuran-2-ylmethyl)-N'-(5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8621948
• LogD (pH = 7.4): -0.6453827
• Log P: 2.163634
• 摩尔折射率: 103.3726 cm^3
• 极化性: 39.494915 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.51
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6