N,N-dimethyl-5-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyridin-2-amine

• ChemBase编号: 765548
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n12c(nnc1cccc2)C1CCN(Cc2cnc(N(C)C)cc2)CC1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCC(CC1)c1nnc2n1cccc2)C
• InChI: InChI=1S/C19H24N6/c1-23(2)17-7-6-15(13-20-17)14-24-11-8-16(9-12-24)19-22-21-18-5-3-4-10-25(18)19/h3-7,10,13,16H,8-9,11-12,14H2,1-2H3
• InChIKey: ASWIOSCJBDCGIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyridin-2-amine
• 别名: N,N-dimethyl-5-[(4-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)methyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2039194
• LogD (pH = 7.4): 0.5806424
• Log P: 1.6180904
• 摩尔折射率: 103.5174 cm^3
• 极化性: 37.688076 Å^3
• 极化表面积: 49.56 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: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.48
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 4