4-ethyl-6-(4-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 620634
• 分子式: C19H29N9O
• 平均质量: 399.49326
• 单一同位素质量: 399.24950659
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1CCN(c2cc(ncn2)CC)CC1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C19H29N9O/c1-2-16-13-18(22-15-21-16)26-8-10-27(11-9-26)19(29)17-14-28(24-23-17)12-7-25-5-3-20-4-6-25/h13-15,20H,2-12H2,1H3
• InChIKey: VXJPKVZEQSTTJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-(4-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 4-ethyl-6-(4-{1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}piperazin-1-yl)pyrimidine
• 别名: 4-ethyl-6-(4-{[1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.169612
• LogD (pH = 7.4): -1.4063643
• Log P: 0.42788193
• 摩尔折射率: 123.3375 cm^3
• 极化性: 41.618107 Å^3
• 极化表面积: 95.31 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: 7
• 质子供体: 1
• Log P: -1.81
• LOG S: -1.88
• 极化表面积: 95.31 Å^2
• 可自由旋转的化学键: 6