3-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridin-2-amine

• ChemBase编号: 522119
• 分子式: C18H29N7
• 平均质量: 343.46976
• 单一同位素质量: 343.24844396
• SMILES: n1(c(nnc1C1CCN(Cc2c(nccc2)N)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cccnc1N)CN(C)C
• InChI: InChI=1S/C18H29N7/c1-4-25-16(13-23(2)3)21-22-18(25)14-7-10-24(11-8-14)12-15-6-5-9-20-17(15)19/h5-6,9,14H,4,7-8,10-13H2,1-3H3,(H2,19,20)
• InChIKey: HNIHLTJSUGCHOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridin-2-amine
• IUPAC传统名: 3-[(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridin-2-amine
• 别名: 3-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2418826
• LogD (pH = 7.4): -0.4117521
• Log P: 0.3713942
• 摩尔折射率: 104.3806 cm^3
• 极化性: 38.5156 Å^3
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.19
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 6