2-(5-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase编号: 578605
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(C(=O)N2CCC(c3[nH]nc(c3)CC(=O)O)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C18H24N6O3/c1-11-14(10-19-18(20-11)23(2)3)17(27)24-6-4-12(5-7-24)15-8-13(21-22-15)9-16(25)26/h8,10,12H,4-7,9H2,1-3H3,(H,21,22)(H,25,26)
• InChIKey: HPMSEPISDFPKCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• IUPAC传统名: (5-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• 别名: [5-(1-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]carbonyl}piperidin-4-yl)-1H-pyrazol-3-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.0863047
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7497412
• LogD (pH = 7.4): -2.4190152
• Log P: 0.42228442
• 摩尔折射率: 101.9233 cm^3
• 极化性: 37.123444 Å^3
• 极化表面积: 115.31 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: 6
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.41
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 5