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

• ChemBase编号: 584735
• 分子式: C20H32N8
• 平均质量: 384.52168
• 单一同位素质量: 384.27499306
• SMILES: n1(c(nnc1C1CCN(Cc2cnc(nc2)NCC)CC1)CN1CCCC1)C
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C20H32N8/c1-3-21-20-22-12-16(13-23-20)14-28-10-6-17(7-11-28)19-25-24-18(26(19)2)15-27-8-4-5-9-27/h12-13,17H,3-11,14-15H2,1-2H3,(H,21,22,23)
• InChIKey: GWTJNGAFHFPRCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.296783
• LogD (pH = 7.4): -0.1887656
• Log P: 0.4573863
• 摩尔折射率: 115.8687 cm^3
• 极化性: 42.42246 Å^3
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.75
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 7