N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 367498
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C18H26N6/c1-12-20-16(14-5-7-19-8-6-14)10-18(21-12)24(2)11-15-9-17(23-22-15)13-3-4-13/h9-10,13-14,19H,3-8,11H2,1-2H3,(H,22,23)
• InChIKey: BKIFUEDRIXXVJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,2-dimethyl-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.068559
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0836574
• LogD (pH = 7.4): -0.14471345
• Log P: 2.3527513
• 摩尔折射率: 97.2328 cm^3
• 极化性: 36.16347 Å^3
• 极化表面积: 69.73 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: 1.87
• LOG S: -2.17
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5