1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-N-(1H-pyrazol-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 433592
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(c(c(ncn1)Oc1c(nccc1)C)C)N1CCC(NCc2n[nH]cc2)CC1
• Canonical SMILES: Cc1c(ncnc1N1CCC(CC1)NCc1n[nH]cc1)Oc1cccnc1C
• InChI: InChI=1S/C20H25N7O/c1-14-19(23-13-24-20(14)28-18-4-3-8-21-15(18)2)27-10-6-16(7-11-27)22-12-17-5-9-25-26-17/h3-5,8-9,13,16,22H,6-7,10-12H2,1-2H3,(H,25,26)
• InChIKey: UXZHADGDBOXCMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-N-(1H-pyrazol-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-N-(1H-pyrazol-3-ylmethyl)piperidin-4-amine
• 别名: 1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-N-(1H-pyrazol-3-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.193507
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9886894
• LogD (pH = 7.4): 0.9695198
• Log P: 2.027988
• 摩尔折射率: 109.4287 cm^3
• 极化性: 40.88994 Å^3
• 极化表面积: 91.85 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: 6
• 质子供体: 2
• Log P: 2.82
• LOG S: -3.37
• 极化表面积: 91.85 Å^2
• 可自由旋转的化学键: 6