1-(7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidine

• ChemBase编号: 865436
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2c(c(nc(n2)C)N2CCCC2)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N1CCCC1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C18H20N6OS/c1-12-19-14-10-23(17(25)15-11-24-8-9-26-18(24)21-15)7-4-13(14)16(20-12)22-5-2-3-6-22/h8-9,11H,2-7,10H2,1H3
• InChIKey: JLERFIGPFOPJGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidine
• IUPAC传统名: 1-(7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidine
• 别名: 7-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0429518
• LogD (pH = 7.4): 2.2159429
• Log P: 2.2186646
• 摩尔折射率: 112.984 cm^3
• 极化性: 37.004868 Å^3
• 极化表面积: 66.63 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: 0
• Log P: 1.53
• LOG S: -3.19
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2