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

• ChemBase编号: 708703
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c12c(N3C(C(=O)N(CC3)C)CCCC)ncnc1sc1c2CCNC1
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1c1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C18H25N5OS/c1-3-4-5-13-18(24)22(2)8-9-23(13)16-15-12-6-7-19-10-14(12)25-17(15)21-11-20-16/h11,13,19H,3-10H2,1-2H3
• InChIKey: HOKJNHWXMDXUOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.1522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35906592
• LogD (pH = 7.4): 1.1487092
• Log P: 2.6536922
• 摩尔折射率: 101.0499 cm^3
• 极化性: 38.491127 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.88
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4