11-methyl-4-(pyrrolidin-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 646793
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c12c(ncn(c1=O)C1CCNC1)sc1c2CCN(C1)C
• Canonical SMILES: CN1CCc2c(C1)sc1c2c(=O)n(cn1)C1CNCC1
• InChI: InChI=1S/C14H18N4OS/c1-17-5-3-10-11(7-17)20-13-12(10)14(19)18(8-16-13)9-2-4-15-6-9/h8-9,15H,2-7H2,1H3
• InChIKey: BVECBMXBYXTHQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-methyl-4-(pyrrolidin-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-methyl-4-(pyrrolidin-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-methyl-3-pyrrolidin-3-yl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.333142
• LogD (pH = 7.4): -2.2317092
• Log P: 0.5923789
• 摩尔折射率: 80.9892 cm^3
• 极化性: 29.928381 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.53
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 1