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

• ChemBase编号: 388428
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(cn(nc1)CC)CN1CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H28N6/c1-2-25-14-16(12-22-25)13-23-9-4-18(15-23)17-5-10-24(11-6-17)19-20-7-3-8-21-19/h3,7-8,12,14,17-18H,2,4-6,9-11,13,15H2,1H3
• InChIKey: IFHSQEMCWZRHRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1571295
• LogD (pH = 7.4): 0.39143336
• Log P: 2.0911682
• 摩尔折射率: 113.0486 cm^3
• 极化性: 38.16375 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -4.1
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4