5-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 720796
• 分子式: C19H20N6S
• 平均质量: 364.4673
• 单一同位素质量: 364.14701567
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)c1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C19H20N6S/c20-19-23-14-7-9-25(11-16(14)26-19)18-13-6-8-21-10-15(13)22-17(24-18)12-4-2-1-3-5-12/h1-5,21H,6-11H2,(H2,20,23)
• InChIKey: JVYOSIXCNJTHTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.75054
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.85238004
• LogD (pH = 7.4): 2.644822
• Log P: 3.4400616
• 摩尔折射率: 115.4215 cm^3
• 极化性: 39.398335 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -1.86
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2