6-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 675700
• 分子式: C19H30N8
• 平均质量: 370.4951
• 单一同位素质量: 370.259343
• SMILES: n1(c(nnc1C1CCN(c2cc(ncn2)N)CC1)CN1CCCCCC1)C
• Canonical SMILES: Nc1ncnc(c1)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C19H30N8/c1-25-18(13-26-8-4-2-3-5-9-26)23-24-19(25)15-6-10-27(11-7-15)17-12-16(20)21-14-22-17/h12,14-15H,2-11,13H2,1H3,(H2,20,21,22)
• InChIKey: TZSIRMNMGCQOOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0988266
• LogD (pH = 7.4): 0.8307791
• Log P: 1.3647877
• 摩尔折射率: 111.3956 cm^3
• 极化性: 40.194904 Å^3
• 极化表面积: 88.99 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: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.45
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 4