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

• ChemBase编号: 535468
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c12c(sc3c2CCNC3)ncnc1N1CC(N(C(=O)C)CC)CC1
• Canonical SMILES: CCN(C1CCN(C1)c1ncnc2c1c1CCNCc1s2)C(=O)C
• InChI: InChI=1S/C17H23N5OS/c1-3-22(11(2)23)12-5-7-21(9-12)16-15-13-4-6-18-8-14(13)24-17(15)20-10-19-16/h10,12,18H,3-9H2,1-2H3
• InChIKey: PTDFUZNONOMRRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7362303
• LogD (pH = 7.4): -0.22896315
• Log P: 1.2769492
• 摩尔折射率: 96.7043 cm^3
• 极化性: 36.653145 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.29
• LOG S: -2.82
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3