4-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 344394
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c(N2CC(CCc3cc(OC)ccc3)CCC2)cc(nc1N)C
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H26N4O/c1-14-11-18(22-19(20)21-14)23-10-4-6-16(13-23)9-8-15-5-3-7-17(12-15)24-2/h3,5,7,11-12,16H,4,6,8-10,13H2,1-2H3,(H2,20,21,22)
• InChIKey: GYJXZDRHVLPNDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-{3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.022396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9718329
• LogD (pH = 7.4): 3.1075387
• Log P: 3.8140762
• 摩尔折射率: 99.0761 cm^3
• 极化性: 36.774426 Å^3
• 极化表面积: 64.27 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: 4.17
• LOG S: -5.14
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 5