2-(propan-2-yl)-4-({4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 449640
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(Cc2nc(ncc2)C(C)C)CC1
• Canonical SMILES: CC(c1nccc(n1)CN1CCC(CC1)c1[nH]nc(c1)C(C)C)C
• InChI: InChI=1S/C19H29N5/c1-13(2)17-11-18(23-22-17)15-6-9-24(10-7-15)12-16-5-8-20-19(21-16)14(3)4/h5,8,11,13-15H,6-7,9-10,12H2,1-4H3,(H,22,23)
• InChIKey: PJDXNDYNHHLBQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-4-({4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-isopropyl-4-{[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-isopropyl-4-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• Acid pKa: 15.0339365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8576069
• LogD (pH = 7.4): 3.3651533
• Log P: 3.5879934
• 摩尔折射率: 98.789 cm^3
• 极化性: 37.60035 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 1.89
• LOG S: -2.19
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5