N,N-dimethyl-6-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazin-2-amine

• ChemBase编号: 746521
• 分子式: C19H30N8
• 平均质量: 370.4951
• 单一同位素质量: 370.259343
• SMILES: n1(c(nnc1C1CCN(c2nc(N(C)C)cnc2)CC1)CN1CCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1cncc(n1)N(C)C)CN1CCCC1
• InChI: InChI=1S/C19H30N8/c1-24(2)16-12-20-13-17(21-16)27-10-6-15(7-11-27)19-23-22-18(25(19)3)14-26-8-4-5-9-26/h12-13,15H,4-11,14H2,1-3H3
• InChIKey: UCDJDFAAXHXPEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.69073695
• LogD (pH = 7.4): 0.7301883
• Log P: 0.9007857
• 摩尔折射率: 110.9437 cm^3
• 极化性: 40.199818 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: 2.22
• LOG S: -2.79
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 5