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

• ChemBase编号: 744775
• 分子式: C15H21N5S
• 平均质量: 303.42574
• 单一同位素质量: 303.1517667
• SMILES: c12c(N(C3CN(CC3)C)C)ncnc1sc1c2CCNC1
• Canonical SMILES: CN1CCC(C1)N(c1ncnc2c1c1CCNCc1s2)C
• InChI: InChI=1S/C15H21N5S/c1-19-6-4-10(8-19)20(2)14-13-11-3-5-16-7-12(11)21-15(13)18-9-17-14/h9-10,16H,3-8H2,1-2H3
• InChIKey: CMWNXXGKLIKNHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpyrrolidin-3-yl)-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-methyl-N-(1-methylpyrrolidin-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• 别名: N-methyl-N-(1-methylpyrrolidin-3-yl)-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): -4.3333573
• LogD (pH = 7.4): -1.1160148
• Log P: 1.6932468
• 摩尔折射率: 87.6845 cm^3
• 极化性: 33.27553 Å^3
• 极化表面积: 44.29 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: 1
• Log P: 1.52
• LOG S: -1.7
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2