N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase编号: 599351
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCc1cc2c(OC(C2)C)cc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)CNc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C19H20N4OS/c1-11-6-13-7-12(2-3-15(13)24-11)8-21-18-17-14-4-5-20-9-16(14)25-19(17)23-10-22-18/h2-3,7,10-11,20H,4-6,8-9H2,1H3,(H,21,22,23)
• InChIKey: RTVCTFHHZSTFSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-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-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-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-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.708788
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.10007461
• LogD (pH = 7.4): 1.6058986
• Log P: 3.1144001
• 摩尔折射率: 101.6682 cm^3
• 极化性: 38.253773 Å^3
• 极化表面积: 59.07 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: 2
• Log P: 3.19
• LOG S: -3.49
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 3