N,N-dimethyl-5-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]pyridin-2-amine

• ChemBase编号: 612622
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2cnc(N(C)C)cc2)CC1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCC(CC1)c1nnc2n1CCCCC2)C
• InChI: InChI=1S/C20H30N6/c1-24(2)18-8-7-16(14-21-18)15-25-12-9-17(10-13-25)20-23-22-19-6-4-3-5-11-26(19)20/h7-8,14,17H,3-6,9-13,15H2,1-2H3
• InChIKey: MROLMVMDXQZGIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]pyridin-2-amine
• 别名: N,N-dimethyl-5-{[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-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): -0.5012991
• LogD (pH = 7.4): 1.2942908
• Log P: 2.1761978
• 摩尔折射率: 108.0285 cm^3
• 极化性: 39.865757 Å^3
• 极化表面积: 50.08 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: 1.86
• LOG S: -2.37
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4