2,4-dimethyl-6-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 722961
• 分子式: C18H23N9O
• 平均质量: 381.43492
• 单一同位素质量: 381.2025564
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2nc(nc(c2)C)C)CC1)C)Cn1ncnc1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1ncnc1
• InChI: InChI=1S/C18H23N9O/c1-12-8-15(22-13(2)21-12)18(28)26-6-4-14(5-7-26)17-24-23-16(25(17)3)9-27-11-19-10-20-27/h8,10-11,14H,4-7,9H2,1-3H3
• InChIKey: KHCILIPKQNRKQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-6-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2,4-dimethyl-6-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 2,4-dimethyl-6-({4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.7059729
• LogD (pH = 7.4): -0.7054972
• Log P: -0.7054912
• 摩尔折射率: 116.7597 cm^3
• 极化性: 38.04239 Å^3
• 极化表面积: 107.51 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: 7
• 质子供体: 0
• Log P: -1.26
• LOG S: -2.21
• 极化表面积: 107.51 Å^2
• 可自由旋转的化学键: 4