N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 498220
• 分子式: C17H19N5S
• 平均质量: 325.43126
• 单一同位素质量: 325.13611663
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCc1nc2c(s1)CCC2
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C17H19N5S/c1-10-8-11(2)21-17-15(10)16(19-9-20-17)18-7-6-14-22-12-4-3-5-13(12)23-14/h8-9H,3-7H2,1-2H3,(H,18,19,20,21)
• InChIKey: NEYUUOHPCPWLMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.728806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9358454
• LogD (pH = 7.4): 2.9517035
• Log P: 2.9519079
• 摩尔折射率: 94.5993 cm^3
• 极化性: 34.752598 Å^3
• 极化表面积: 63.59 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.21
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4