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

• ChemBase编号: 386761
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(nc(nc(c1CC=C)C)N)N1CCC(CCn2c(ncc2)C)CC1
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCC(CC1)CCn1ccnc1C)N
• InChI: InChI=1S/C19H28N6/c1-4-5-17-14(2)22-19(20)23-18(17)25-11-7-16(8-12-25)6-10-24-13-9-21-15(24)3/h4,9,13,16H,1,5-8,10-12H2,2-3H3,(H2,20,22,23)
• InChIKey: USGZOZXHAUBXST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-5-(prop-2-en-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}-5-(prop-2-en-1-yl)pyrimidin-2-amine
• 别名: 5-allyl-4-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: 16.98612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1149062
• LogD (pH = 7.4): 1.8809793
• Log P: 2.6974068
• 摩尔折射率: 104.2988 cm^3
• 极化性: 38.111538 Å^3
• 极化表面积: 72.86 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -5.6
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 6