[1-(2,6-diaminopyrimidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanol

• ChemBase编号: 712689
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(N2CCC(Cc3cc(OC)ccc3)(CC2)CO)cc(nc1N)N
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCN(CC1)c1cc(N)nc(n1)N
• InChI: InChI=1S/C18H25N5O2/c1-25-14-4-2-3-13(9-14)11-18(12-24)5-7-23(8-6-18)16-10-15(19)21-17(20)22-16/h2-4,9-10,24H,5-8,11-12H2,1H3,(H4,19,20,21,22)
• InChIKey: MRNSPHYGCUOLMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,6-diaminopyrimidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanol
• IUPAC传统名: [1-(2,6-diaminopyrimidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanol
• 别名: [1-(2,6-diaminopyrimidin-4-yl)-4-(3-methoxybenzyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.090468
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.47164038
• LogD (pH = 7.4): 1.7636054
• Log P: 1.944991
• 摩尔折射率: 101.2243 cm^3
• 极化性: 36.775284 Å^3
• 极化表面积: 110.52 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: 4
• 质子供体: 3
• Log P: 1.64
• LOG S: -3.1
• 极化表面积: 110.52 Å^2
• 可自由旋转的化学键: 5