4-ethyl-5-methyl-6-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 379873
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(nc(nc(c1C)CC)N)N1CCC(CCn2c(ncc2)C)CC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C18H28N6/c1-4-16-13(2)17(22-18(19)21-16)24-10-6-15(7-11-24)5-9-23-12-8-20-14(23)3/h8,12,15H,4-7,9-11H2,1-3H3,(H2,19,21,22)
• InChIKey: VPRKPKJTNHJBEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-6-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-5-methyl-6-{4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-ethyl-5-methyl-6-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.783287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.076759525
• LogD (pH = 7.4): 2.1495247
• Log P: 2.8127933
• 摩尔折射率: 99.6796 cm^3
• 极化性: 36.43684 Å^3
• 极化表面积: 72.86 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: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.21
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 5