4-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 599244
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(c1c(cco1)C)N1CCC(c2cc(N3CCCC3)ncn2)CC1
• Canonical SMILES: Cc1ccoc1C(=O)N1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C19H24N4O2/c1-14-6-11-25-18(14)19(24)23-9-4-15(5-10-23)16-12-17(21-13-20-16)22-7-2-3-8-22/h6,11-13,15H,2-5,7-10H2,1H3
• InChIKey: OZOMVDHJIHIJAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-[1-(3-methyl-2-furoyl)-4-piperidinyl]-6-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3737721
• LogD (pH = 7.4): 2.4299998
• Log P: 2.430767
• 摩尔折射率: 97.697 cm^3
• 极化性: 35.869358 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.27
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3