2-methyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 740671
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: c1(nc(cs1)CNc1nc(nc2c1CCNC2)C)N1CCOCC1
• Canonical SMILES: Cc1nc(NCc2csc(n2)N2CCOCC2)c2c(n1)CNCC2
• InChI: InChI=1S/C16H22N6OS/c1-11-19-14-9-17-3-2-13(14)15(20-11)18-8-12-10-24-16(21-12)22-4-6-23-7-5-22/h10,17H,2-9H2,1H3,(H,18,19,20)
• InChIKey: VEUWUCQWVKOTFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.080584
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8205249
• LogD (pH = 7.4): 0.9171529
• Log P: 1.5194913
• 摩尔折射率: 96.1646 cm^3
• 极化性: 35.395275 Å^3
• 极化表面积: 75.2 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: 5
• 质子供体: 2
• Log P: -0.91
• LOG S: 0.06
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 4