4-(1-methyl-1H-1,2,4-triazol-5-yl)-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]pyrimidine

• ChemBase编号: 646340
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c1(ncnn1C)c1nc(N2CC(C(=O)c3ncccc3)CCC2)ncc1
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)c1nccc(n1)c1ncnn1C
• InChI: InChI=1S/C18H19N7O/c1-24-17(21-12-22-24)15-7-9-20-18(23-15)25-10-4-5-13(11-25)16(26)14-6-2-3-8-19-14/h2-3,6-9,12-13H,4-5,10-11H2,1H3
• InChIKey: KXEGNSNXCQRQKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-1,2,4-triazol-5-yl)-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-(2-methyl-1,2,4-triazol-3-yl)-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]pyrimidine
• 别名: {1-[4-(1-methyl-1H-1,2,4-triazol-5-yl)-2-pyrimidinyl]-3-piperidinyl}(2-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.137303
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.1389866
• LogD (pH = 7.4): 2.139949
• Log P: 2.1399615
• 摩尔折射率: 119.4201 cm^3
• 极化性: 36.731766 Å^3
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.32
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 4