[1-(2-amino-6-methoxypyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol

• ChemBase编号: 744893
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(N2CCC(Cc3ccc(cc3)OC)(CC2)CO)cc(nc1N)OC
• Canonical SMILES: COc1ccc(cc1)CC1(CO)CCN(CC1)c1cc(OC)nc(n1)N
• InChI: InChI=1S/C19H26N4O3/c1-25-15-5-3-14(4-6-15)12-19(13-24)7-9-23(10-8-19)16-11-17(26-2)22-18(20)21-16/h3-6,11,24H,7-10,12-13H2,1-2H3,(H2,20,21,22)
• InChIKey: NXMMQWXJDSJGTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-amino-6-methoxypyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol
• IUPAC传统名: [1-(2-amino-6-methoxypyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol
• 别名: [1-(2-amino-6-methoxypyrimidin-4-yl)-4-(4-methoxybenzyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.071719
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2916098
• LogD (pH = 7.4): 2.4952915
• Log P: 2.6162457
• 摩尔折射率: 102.9871 cm^3
• 极化性: 38.16365 Å^3
• 极化表面积: 93.73 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: 2
• Log P: 2.87
• LOG S: -4.26
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 6