2-{4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 585892
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(C(=O)N2CCN(c3c(C#N)cccn3)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C18H21N7O/c1-13-15(12-21-18(22-13)23(2)3)17(26)25-9-7-24(8-10-25)16-14(11-19)5-4-6-20-16/h4-6,12H,7-10H2,1-3H3
• InChIKey: QNUDIRODYWHBLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-(4-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-1-piperazinyl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.2352022
• LogD (pH = 7.4): 1.2370257
• Log P: 1.237049
• 摩尔折射率: 100.987 cm^3
• 极化性: 36.297184 Å^3
• 极化表面积: 89.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.5
• 极化表面积: 89.25 Å^2
• 可自由旋转的化学键: 3