2-{5-cyclopropyl-4-[4-(piperidin-1-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl}-4-(3-methoxyphenyl)pyrimidine

• ChemBase编号: 580841
• 分子式: C28H34N6O2
• 平均质量: 486.60856
• 单一同位素质量: 486.27432436
• SMILES: c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C1CC1)C(=O)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: COc1cccc(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C28H34N6O2/c1-36-23-7-5-6-21(18-23)25-10-13-29-28(31-25)34-26(20-8-9-20)24(19-30-34)27(35)33-16-11-22(12-17-33)32-14-3-2-4-15-32/h5-7,10,13,18-20,22H,2-4,8-9,11-12,14-17H2,1H3
• InChIKey: CSHHCMAWKQNDPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-cyclopropyl-4-[4-(piperidin-1-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl}-4-(3-methoxyphenyl)pyrimidine
• IUPAC传统名: 2-{5-cyclopropyl-4-[4-(piperidin-1-yl)piperidine-1-carbonyl]pyrazol-1-yl}-4-(3-methoxyphenyl)pyrimidine
• 别名: 1'-({5-cyclopropyl-1-[4-(3-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.09530634
• LogD (pH = 7.4): 1.3556653
• Log P: 3.4882398
• 摩尔折射率: 141.0654 cm^3
• 极化性: 54.46536 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.15
• LOG S: -5.27
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5