N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 700587
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(nc(c(C(=O)NCCc2nc3c(s2)CCC3)cn1)C)N(C)C
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)NCCc1sc2c(n1)CCC2)C
• InChI: InChI=1S/C16H21N5OS/c1-10-11(9-18-16(19-10)21(2)3)15(22)17-8-7-14-20-12-5-4-6-13(12)23-14/h9H,4-8H2,1-3H3,(H,17,22)
• InChIKey: JAYRLAHMORJVFH-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)-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-2-(dimethylamino)-4-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.098495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7479471
• LogD (pH = 7.4): 1.7497152
• Log P: 1.7497379
• 摩尔折射率: 91.9064 cm^3
• 极化性: 33.692787 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.2
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5