N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 779449
• 分子式: C17H22N4S
• 平均质量: 314.44838
• 单一同位素质量: 314.15651772
• SMILES: c12c(ncnc1CNCC2)NCCc1c2c(sc1)CCCC2
• Canonical SMILES: C(Cc1csc2c1CCCC2)Nc1ncnc2c1CCNC2
• InChI: InChI=1S/C17H22N4S/c1-2-4-16-13(3-1)12(10-22-16)5-8-19-17-14-6-7-18-9-15(14)20-11-21-17/h10-11,18H,1-9H2,(H,19,20,21)
• InChIKey: YAMPUSBKPICPKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(4,5,6,7-tetrahydro-1-benzothien-3-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8868361
• LogD (pH = 7.4): 2.603296
• Log P: 3.1749501
• 摩尔折射率: 93.1587 cm^3
• 极化性: 34.232582 Å^3
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -3.21
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 4