2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 718750
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(C2CN(C(=O)Cc3c(nc(nc3C)N)C)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H28N6O2/c1-13-16(14(2)23-19(20)22-13)11-17(26)25-7-4-5-15(12-25)18-21-6-8-24(18)9-10-27-3/h6,8,15H,4-5,7,9-12H2,1-3H3,(H2,20,22,23)
• InChIKey: IQTFCQZLJYUWCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 5-(2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-oxoethyl)-4,6-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7823632
• LogD (pH = 7.4): 0.01692981
• Log P: 0.04739857
• 摩尔折射率: 104.4528 cm^3
• 极化性: 39.146202 Å^3
• 极化表面积: 99.16 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: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.33
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 6