4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine

• ChemBase编号: 838383
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: c1(c(nn(c1)CCC)C)c1nc(NC2CC(NC(C2)(C)C)(C)C)ncc1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NC1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C20H32N6/c1-7-10-26-13-16(14(2)24-26)17-8-9-21-18(23-17)22-15-11-19(3,4)25-20(5,6)12-15/h8-9,13,15,25H,7,10-12H2,1-6H3,(H,21,22,23)
• InChIKey: VZQVPAZTKJVTFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(3-methyl-1-propylpyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine
• 别名: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.966545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5224461
• LogD (pH = 7.4): -0.052207034
• Log P: 2.7109973
• 摩尔折射率: 118.6642 cm^3
• 极化性: 42.04254 Å^3
• 极化表面积: 67.66 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: 4
• 质子供体: 2
• Log P: 3.63
• LOG S: -3.89
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 11