1-(butan-2-yl)-N3-(cyclopropylmethyl)-4-oxo-N5-(prop-2-en-1-yl)-N3-propyl-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 440960
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC=C)C(=O)N(CC1CC1)CCC
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)N(CC1CC1)CCC)C(CC)C
• InChI: InChI=1S/C21H31N3O3/c1-5-10-22-20(26)17-13-24(15(4)7-3)14-18(19(17)25)21(27)23(11-6-2)12-16-8-9-16/h5,13-16H,1,6-12H2,2-4H3,(H,22,26)
• InChIKey: KKDMPKPFBLKWRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butan-2-yl)-N3-(cyclopropylmethyl)-4-oxo-N5-(prop-2-en-1-yl)-N3-propyl-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(cyclopropylmethyl)-4-oxo-N5-(prop-2-en-1-yl)-N3-propyl-1-(sec-butyl)pyridine-3,5-dicarboxamide
• 别名: N'-allyl-1-sec-butyl-N-(cyclopropylmethyl)-4-oxo-N-propyl-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.402789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.57549
• LogD (pH = 7.4): 2.5754914
• Log P: 2.5754917
• 摩尔折射率: 107.4629 cm^3
• 极化性: 40.854614 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -4.44
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 7