6-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidine-2,4-diamine

• ChemBase编号: 597502
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(N2CCC(c3c(c4cc(OC)ccc4)cn[nH]3)CC2)cc(nc1N)N
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1cc(N)nc(n1)N
• InChI: InChI=1S/C19H23N7O/c1-27-14-4-2-3-13(9-14)15-11-22-25-18(15)12-5-7-26(8-6-12)17-10-16(20)23-19(21)24-17/h2-4,9-12H,5-8H2,1H3,(H,22,25)(H4,20,21,23,24)
• InChIKey: ODIPLIFOZULMOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• 别名: 6-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.374638
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.8010832
• LogD (pH = 7.4): 2.0932167
• Log P: 2.2746031
• 摩尔折射率: 109.1516 cm^3
• 极化性: 40.21509 Å^3
• 极化表面积: 118.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.22
• LOG S: -3.76
• 极化表面积: 118.97 Å^2
• 可自由旋转的化学键: 4