N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase编号: 760117
• 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)NCC1c2c(CCO1)cccc2
• Canonical SMILES: C1NCc2c(C1)c1c(NCC3OCCc4c3cccc4)ncnc1s2
• InChI: InChI=1S/C19H20N4OS/c1-2-4-13-12(3-1)6-8-24-15(13)9-21-18-17-14-5-7-20-10-16(14)25-19(17)23-11-22-18/h1-4,11,15,20H,5-10H2,(H,21,22,23)
• InChIKey: NGNVRXHVYXUQJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-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-(3,4-dihydro-1H-2-benzopyran-1-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-(3,4-dihydro-1H-isochromen-1-ylmethyl)-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: 17.45298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14614235
• LogD (pH = 7.4): 1.3595532
• Log P: 2.8682878
• 摩尔折射率: 101.4999 cm^3
• 极化性: 38.26811 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: 2.72
• LOG S: -3.09
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 3