2-{4-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 653781
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H26N6O/c1-14-12-17(23(2)22-14)18(26)25-11-6-16(13-25)15-4-9-24(10-5-15)19-20-7-3-8-21-19/h3,7-8,12,15-16H,4-6,9-11,13H2,1-2H3
• InChIKey: DPRLZKMWBFWDGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[1-(2,5-dimethylpyrazole-3-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• 别名: 2-(4-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-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): 1.1399547
• LogD (pH = 7.4): 1.1422973
• Log P: 1.1423272
• 摩尔折射率: 113.0981 cm^3
• 极化性: 37.577595 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -5.33
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3