N-(2-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}ethyl)pyridine-3-carboxamide

• ChemBase编号: 446734
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n1c(c(cnc1NCCNC(=O)c1cnccc1)C)N(C)C
• Canonical SMILES: O=C(c1cccnc1)NCCNc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C15H20N6O/c1-11-9-19-15(20-13(11)21(2)3)18-8-7-17-14(22)12-5-4-6-16-10-12/h4-6,9-10H,7-8H2,1-3H3,(H,17,22)(H,18,19,20)
• InChIKey: LZOPVIHACUEQBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}ethyl)pyridine-3-carboxamide
• 别名: N-(2-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.827531
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.10229925
• LogD (pH = 7.4): 0.95023656
• Log P: 1.0755872
• 摩尔折射率: 88.5526 cm^3
• 极化性: 31.491673 Å^3
• 极化表面积: 83.04 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: 2
• Log P: 2.06
• LOG S: -3.15
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 6