4-{3-[(5-methylpyridin-2-yl)amino]propyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 849702
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c12c(ncn(c1=O)CCCNc1ncc(cc1)C)sc1c2CCNC1
• Canonical SMILES: Cc1ccc(nc1)NCCCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C18H21N5OS/c1-12-3-4-15(21-9-12)20-6-2-8-23-11-22-17-16(18(23)24)13-5-7-19-10-14(13)25-17/h3-4,9,11,19H,2,5-8,10H2,1H3,(H,20,21)
• InChIKey: GXPNTLDULOBOML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(5-methylpyridin-2-yl)amino]propyl}-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: 4-{3-[(5-methylpyridin-2-yl)amino]propyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-{3-[(5-methylpyridin-2-yl)amino]propyl}-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: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9818355
• LogD (pH = 7.4): 0.81686974
• Log P: 1.8501978
• 摩尔折射率: 102.7495 cm^3
• 极化性: 37.04066 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.27
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5