N-methyl-1-{8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}pyrrolidine-3-carboxamide

• ChemBase编号: 593155
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c12c(sc3c2CCNC3)ncnc1N1CC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)c1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C15H19N5OS/c1-16-14(21)9-3-5-20(7-9)13-12-10-2-4-17-6-11(10)22-15(12)19-8-18-13/h8-9,17H,2-7H2,1H3,(H,16,21)
• InChIKey: HIUNWHIXMXGCEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-1-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}pyrrolidine-3-carboxamide
• 别名: N-methyl-1-(5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.390146
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0856187
• LogD (pH = 7.4): -0.5783781
• Log P: 0.92758334
• 摩尔折射率: 87.4446 cm^3
• 极化性: 32.97954 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 0.37
• LOG S: -1.83
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 2