N5-cycloheptyl-N3-methyl-4-oxo-1-(propan-2-yl)-N3-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 837401
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC1CCCCCC1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C(C)C)CCc1ccccn1
• InChI: InChI=1S/C25H34N4O3/c1-18(2)29-16-21(24(31)27-20-11-6-4-5-7-12-20)23(30)22(17-29)25(32)28(3)15-13-19-10-8-9-14-26-19/h8-10,14,16-18,20H,4-7,11-13,15H2,1-3H3,(H,27,31)
• InChIKey: UHYDIKBCIOFBGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cycloheptyl-N3-methyl-4-oxo-1-(propan-2-yl)-N3-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-cycloheptyl-1-isopropyl-N3-methyl-4-oxo-N3-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N'-cycloheptyl-1-isopropyl-N-methyl-4-oxo-N-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.170869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6869626
• LogD (pH = 7.4): 2.7303517
• Log P: 2.7309363
• 摩尔折射率: 124.8097 cm^3
• 极化性: 47.94843 Å^3
• 极化表面积: 82.61 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: 1.05
• LOG S: -6.19
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6