4-{3-[methyl(phenyl)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: 329188
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c12c(ncn(c1=O)CCCN(c1ccccc1)C)sc1c2CCNC1
• Canonical SMILES: CN(c1ccccc1)CCCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C19H22N4OS/c1-22(14-6-3-2-4-7-14)10-5-11-23-13-21-18-17(19(23)24)15-8-9-20-12-16(15)25-18/h2-4,6-7,13,20H,5,8-12H2,1H3
• InChIKey: FVFIJOALIIISLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[methyl(phenyl)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-[methyl(phenyl)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-[methyl(phenyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28480712
• LogD (pH = 7.4): 1.7043114
• Log P: 2.595257
• 摩尔折射率: 103.7865 cm^3
• 极化性: 38.000214 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.86
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5