4-[2-({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]-1,3-thiazol-2-amine

• ChemBase编号: 836326
• 分子式: C18H20N6S
• 平均质量: 352.4566
• 单一同位素质量: 352.14701567
• SMILES: n1c(nc2c(c1NCCc1nc(sc1)N)CCNC2)c1ccccc1
• Canonical SMILES: Nc1scc(n1)CCNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C18H20N6S/c19-18-22-13(11-25-18)6-9-21-17-14-7-8-20-10-15(14)23-16(24-17)12-4-2-1-3-5-12/h1-5,11,20H,6-10H2,(H2,19,22)(H,21,23,24)
• InChIKey: QIIHNNCKMFFQHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]-1,3-thiazol-2-amine
• IUPAC传统名: 4-[2-({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]-1,3-thiazol-2-amine
• 别名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.935097
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.22247894
• LogD (pH = 7.4): 2.0606542
• Log P: 2.8630855
• 摩尔折射率: 112.848 cm^3
• 极化性: 38.285973 Å^3
• 极化表面积: 88.75 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: 3
• Log P: 1.14
• LOG S: -1.74
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 5