N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 698905
• 分子式: C19H18N6S
• 平均质量: 362.45142
• 单一同位素质量: 362.13136561
• SMILES: c12nc(cn1ccs2)CNc1nc(nc2c1CCNC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nc(NCc2cn3c(n2)scc3)c2c(n1)CNCC2
• InChI: InChI=1S/C19H18N6S/c1-2-4-13(5-3-1)17-23-16-11-20-7-6-15(16)18(24-17)21-10-14-12-25-8-9-26-19(25)22-14/h1-5,8-9,12,20H,6-7,10-11H2,(H,21,23,24)
• InChIKey: OYWYISREQIVGGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.790892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.52312356
• LogD (pH = 7.4): 2.288332
• Log P: 3.0883155
• 摩尔折射率: 126.2209 cm^3
• 极化性: 39.26142 Å^3
• 极化表面积: 67.14 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: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -2.95
• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 4