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

• ChemBase编号: 468858
• 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)CN(C)C)C1CC1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC(CC1)c1nnc(n1C1CC1)CN(C)C
• InChI: InChI=1S/C20H32N8/c1-4-21-20-22-11-15(12-23-20)13-27-9-7-16(8-10-27)19-25-24-18(14-26(2)3)28(19)17-5-6-17/h11-12,16-17H,4-10,13-14H2,1-3H3,(H,21,22,23)
• InChIKey: JSEWLVPQHOAFPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-N-ethylpyrimidin-2-amine
• IUPAC传统名: 5-[(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-N-ethylpyrimidin-2-amine
• 别名: 5-[(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-N-ethylpyrimidin-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): -2.7381396
• LogD (pH = 7.4): -0.017003594
• Log P: 0.5171534
• 摩尔折射率: 115.5389 cm^3
• 极化性: 42.422047 Å^3
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.44
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 8