N-(1-cyclopropanecarbonylpiperidin-3-yl)-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 677371
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: N1(C(=O)C2CC2)CC(Nc2cc(ncn2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ncnc(c1)C(C)C)C1CC1
• InChI: InChI=1S/C16H24N4O/c1-11(2)14-8-15(18-10-17-14)19-13-4-3-7-20(9-13)16(21)12-5-6-12/h8,10-13H,3-7,9H2,1-2H3,(H,17,18,19)
• InChIKey: ZUPVSLARUKHMOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopropanecarbonylpiperidin-3-yl)-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: N-(1-cyclopropanecarbonylpiperidin-3-yl)-6-isopropylpyrimidin-4-amine
• 别名: N-[1-(cyclopropylcarbonyl)piperidin-3-yl]-6-isopropylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.030975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5756414
• LogD (pH = 7.4): 1.9742022
• Log P: 1.982763
• 摩尔折射率: 83.9232 cm^3
• 极化性: 31.448402 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.06
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4