2-methyl-4-{1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-3-yl}-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 833436
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(nc(nc(c1)C1CN(CCc2c[nH]nc2)CCC1)C)N1CCCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)CCc1c[nH]nc1
• InChI: InChI=1S/C19H28N6/c1-15-22-18(11-19(23-15)25-8-2-3-9-25)17-5-4-7-24(14-17)10-6-16-12-20-21-13-16/h11-13,17H,2-10,14H2,1H3,(H,20,21)
• InChIKey: KUSXSAIREMTAIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-3-yl}-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 2-methyl-4-{1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-3-yl}-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 2-methyl-4-{1-[2-(1H-pyrazol-4-yl)ethyl]-3-piperidinyl}-6-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 15.517563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30971456
• LogD (pH = 7.4): 1.5107479
• Log P: 2.8367088
• 摩尔折射率: 102.8486 cm^3
• 极化性: 38.009113 Å^3
• 极化表面积: 60.94 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: 1.59
• LOG S: -2.03
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5