N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetamide

• ChemBase编号: 640780
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)Cc2c(=O)[nH][nH]c(=O)c2)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)Cc1cc(=O)[nH][nH]c1=O)C1CCCCC1
• InChI: InChI=1S/C19H25N5O3/c1-24(15-7-3-2-4-8-15)18-13(6-5-9-20-18)12-21-16(25)10-14-11-17(26)22-23-19(14)27/h5-6,9,11,15H,2-4,7-8,10,12H2,1H3,(H,21,25)(H,22,26)(H,23,27)
• InChIKey: KLUAKCKXUQZASF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetamide
• IUPAC传统名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetamide
• 别名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.837609
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.03316477
• LogD (pH = 7.4): 0.7052877
• Log P: 0.73122287
• 摩尔折射率: 102.2058 cm^3
• 极化性: 38.316006 Å^3
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.53
• LOG S: -3.21
• 极化表面积: 110.95 Å^2
• 可自由旋转的化学键: 6