N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-5-[(dimethylamino)methyl]furan-2-carboxamide

• ChemBase编号: 715993
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(nc(c(cn1)C(NC(=O)c1oc(cc1)CN(C)C)C)C)N(C1CCCCC1)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)NC(c1cnc(nc1C)N(C1CCCCC1)C)C)C
• InChI: InChI=1S/C22H33N5O2/c1-15(24-21(28)20-12-11-18(29-20)14-26(3)4)19-13-23-22(25-16(19)2)27(5)17-9-7-6-8-10-17/h11-13,15,17H,6-10,14H2,1-5H3,(H,24,28)
• InChIKey: XKRSTUMIPSUWEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-5-[(dimethylamino)methyl]furan-2-carboxamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-5-[(dimethylamino)methyl]furan-2-carboxamide
• 别名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methyl-5-pyrimidinyl}ethyl)-5-[(dimethylamino)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.961912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84071
• LogD (pH = 7.4): 2.5119305
• Log P: 2.904215
• 摩尔折射率: 116.5202 cm^3
• 极化性: 43.63393 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: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -5.46
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6