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

• ChemBase编号: 711709
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: c1(nc(sc1)NC)C(=O)N1Cc2c(c(N3CCOCC3)ncn2)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C16H20N6O2S/c1-17-16-20-13(9-25-16)15(23)22-3-2-11-12(8-22)18-10-19-14(11)21-4-6-24-7-5-21/h9-10H,2-8H2,1H3,(H,17,20)
• InChIKey: BUCTVCWOXNCBHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.207188
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8624061
• LogD (pH = 7.4): 0.87901753
• Log P: 0.8792336
• 摩尔折射率: 97.3142 cm^3
• 极化性: 35.097588 Å^3
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.93
• LOG S: -1.49
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 3