3-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 696441
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1c(nc(cc1N1CC(CCC(=O)NCc2oc(cc2)C)CCC1)C)N(C)C
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)c1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C21H31N5O2/c1-15-12-19(24-21(23-15)25(3)4)26-11-5-6-17(14-26)8-10-20(27)22-13-18-9-7-16(2)28-18/h7,9,12,17H,5-6,8,10-11,13-14H2,1-4H3,(H,22,27)
• InChIKey: GSYMRBIQAGUEFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-{1-[2-(dimethylamino)-6-methyl-4-pyrimidinyl]-3-piperidinyl}-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.559073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0974078
• LogD (pH = 7.4): 2.3763483
• Log P: 2.855686
• 摩尔折射率: 112.7836 cm^3
• 极化性: 41.54602 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.64
• LOG S: -6.35
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6