N-[4-(pyrrolidin-1-yl)butyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase编号: 456530
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCCCCN1CCCC1
• Canonical SMILES: C(CNc1ncnc2c1c1CCNCc1s2)CCN1CCCC1
• InChI: InChI=1S/C17H25N5S/c1(2-8-22-9-3-4-10-22)6-19-16-15-13-5-7-18-11-14(13)23-17(15)21-12-20-16/h12,18H,1-11H2,(H,19,20,21)
• InChIKey: LYTFGEBHVYLNPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(pyrrolidin-1-yl)butyl]-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-[4-(pyrrolidin-1-yl)butyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• 别名: N-(4-pyrrolidin-1-ylbutyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.522823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.379767
• LogD (pH = 7.4): -1.9576395
• Log P: 2.092899
• 摩尔折射率: 97.9341 cm^3
• 极化性: 36.958942 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -2.62
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6