2-(5-{1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase编号: 403094
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1c(nc(cc1N1CCC(c2[nH]nc(c2)CC(=O)O)CC1)C)N1CCCC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)c1cc(C)nc(n1)N1CCCC1
• InChI: InChI=1S/C19H26N6O2/c1-13-10-17(21-19(20-13)25-6-2-3-7-25)24-8-4-14(5-9-24)16-11-15(22-23-16)12-18(26)27/h10-11,14H,2-9,12H2,1H3,(H,22,23)(H,26,27)
• InChIKey: JCUDHQACIMVEBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• IUPAC传统名: (5-{1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• 别名: {5-[1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.9467473
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.3655508
• LogD (pH = 7.4): 0.17858717
• Log P: 0.3545347
• 摩尔折射率: 105.3346 cm^3
• 极化性: 38.251095 Å^3
• 极化表面积: 98.24 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: 5
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.55
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 5