[1-({1-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase编号: 677067
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: n1nc(cn1CC1CN(c2cc(N3CCOCC3)ncn2)CCC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H26N8O/c18-9-15-12-25(22-21-15)11-14-2-1-3-24(10-14)17-8-16(19-13-20-17)23-4-6-26-7-5-23/h8,12-14H,1-7,9-11,18H2
• InChIKey: NSIJYFQIQRWHHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-({1-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]methanamine
• 别名: 1-(1-{[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.0522645
• LogD (pH = 7.4): -0.20768955
• Log P: 0.8025023
• 摩尔折射率: 112.7328 cm^3
• 极化性: 37.3052 Å^3
• 极化表面积: 98.22 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: 6
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.17
• 极化表面积: 98.22 Å^2
• 可自由旋转的化学键: 5