4-methoxy-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}pyrimidin-2-amine

• ChemBase编号: 378620
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(nccc1OC)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)Nc1nccc(n1)OC
• InChI: InChI=1S/C18H24N4O2/c1-23-16-7-3-5-14(11-16)12-22-10-4-6-15(13-22)20-18-19-9-8-17(21-18)24-2/h3,5,7-9,11,15H,4,6,10,12-13H2,1-2H3,(H,19,20,21)
• InChIKey: LCSFYIVXAAWGGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methoxy-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}pyrimidin-2-amine
• 别名: 4-methoxy-N-[1-(3-methoxybenzyl)-3-piperidinyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.356811
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.22231504
• LogD (pH = 7.4): 1.9911219
• Log P: 2.6890967
• 摩尔折射率: 95.9449 cm^3
• 极化性: 36.153866 Å^3
• 极化表面积: 59.51 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: 2.18
• LOG S: -2.45
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 6