N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine

• ChemBase编号: 709236
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(cn(nc1)C)C(NC1CCN(c2cc(c3nc(ncc3)C)ccc2)CC1)C
• Canonical SMILES: Cn1ncc(c1)C(NC1CCN(CC1)c1cccc(c1)c1ccnc(n1)C)C
• InChI: InChI=1S/C22H28N6/c1-16(19-14-24-27(3)15-19)25-20-8-11-28(12-9-20)21-6-4-5-18(13-21)22-7-10-23-17(2)26-22/h4-7,10,13-16,20,25H,8-9,11-12H2,1-3H3
• InChIKey: SDYUJHUZFLIOEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[1-(1-methylpyrazol-4-yl)ethyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• 别名: N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-[3-(2-methyl-4-pyrimidinyl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.324322
• LogD (pH = 7.4): 1.059498
• Log P: 2.906464
• 摩尔折射率: 124.6307 cm^3
• 极化性: 44.27457 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 2.4
• LOG S: -2.99
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5