N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase编号: 492104
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c12c(sc3c2CCNC3)ncnc1N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(c1ncnc2c1c1CCNCc1s2)Cc1nccn1C
• InChI: InChI=1S/C17H22N6S/c1-3-7-23(10-14-19-6-8-22(14)2)16-15-12-4-5-18-9-13(12)24-17(15)21-11-20-16/h6,8,11,18H,3-5,7,9-10H2,1-2H3
• InChIKey: FBWGPFWKKVROHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0534972
• LogD (pH = 7.4): 0.98542786
• Log P: 2.5085764
• 摩尔折射率: 98.1625 cm^3
• 极化性: 36.964634 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 1.93
• LOG S: -2.34
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5