N-({1-[ethyl(methyl)amino]cyclopentyl}methyl)-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 749676
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCC2(N(CC)C)CCCC2)cn1)O
• Canonical SMILES: CCN(C1(CCCC1)CNC(=O)c1cnc(nc1O)c1csc(n1)C)C
• InChI: InChI=1S/C18H25N5O2S/c1-4-23(3)18(7-5-6-8-18)11-20-16(24)13-9-19-15(22-17(13)25)14-10-26-12(2)21-14/h9-10H,4-8,11H2,1-3H3,(H,20,24)(H,19,22,25)
• InChIKey: AKNDAJFPEJPPOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[ethyl(methyl)amino]cyclopentyl}methyl)-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-({1-[ethyl(methyl)amino]cyclopentyl}methyl)-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• 别名: N-({1-[ethyl(methyl)amino]cyclopentyl}methyl)-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.64324
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5111343
• LogD (pH = 7.4): 0.7571884
• Log P: 2.7590697
• 摩尔折射率: 112.7505 cm^3
• 极化性: 39.214893 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.65
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6