N,N,2-trimethyl-7-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 653452
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C17H20N6OS/c1-10-14(23-7-8-25-17(23)18-10)16(24)22-6-5-12-13(9-22)19-11(2)20-15(12)21(3)4/h7-8H,5-6,9H2,1-4H3
• InChIKey: RJYVGOUJQLGNMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.66

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3375924
• LogD (pH = 7.4): 1.5297422
• Log P: 1.5328335
• 摩尔折射率: 110.284 cm^3
• 极化性: 35.814796 Å^3
• 极化表面积: 66.63 Å^2