N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 738905
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(C(=O)NCc2c(N(C3CCCCC3)C)nccc2)ccc(=O)n1C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ccc(=O)n(n1)C)C1CCCCC1
• InChI: InChI=1S/C19H25N5O2/c1-23(15-8-4-3-5-9-15)18-14(7-6-12-20-18)13-21-19(26)16-10-11-17(25)24(2)22-16/h6-7,10-12,15H,3-5,8-9,13H2,1-2H3,(H,21,26)
• InChIKey: RKNGQJIUFDDIKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-1-methyl-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.812967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6137123
• LogD (pH = 7.4): 2.2872677
• Log P: 2.3116786
• 摩尔折射率: 102.0599 cm^3
• 极化性: 37.80556 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -4.28
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5