dimethyl[(4-methyl-5-{1-[3-(pyrrolidin-1-yl)pyrazin-2-yl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 776350
• 分子式: C19H30N8
• 平均质量: 370.4951
• 单一同位素质量: 370.259343
• SMILES: n1(c(nnc1C1CCN(c2c(N3CCCC3)nccn2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)c1nccnc1N1CCCC1)C
• InChI: InChI=1S/C19H30N8/c1-24(2)14-16-22-23-17(25(16)3)15-6-12-27(13-7-15)19-18(20-8-9-21-19)26-10-4-5-11-26/h8-9,15H,4-7,10-14H2,1-3H3
• InChIKey: AEFNARTXTRTHTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-methyl-5-{1-[3-(pyrrolidin-1-yl)pyrazin-2-yl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(4-methyl-5-{1-[3-(pyrrolidin-1-yl)pyrazin-2-yl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(3-pyrrolidin-1-ylpyrazin-2-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.20091975
• LogD (pH = 7.4): 0.8412749
• Log P: 0.9007857
• 摩尔折射率: 110.9437 cm^3
• 极化性: 40.200104 Å^3
• 极化表面积: 66.21 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: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -1.68
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 5