2-cyclopropyl-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]pyrimidine

• ChemBase编号: 778841
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CC1)c1cnc(nc1)C1CC1
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H21N5O/c24-18(16-11-20-17(21-12-16)15-3-4-15)23-8-6-22(7-9-23)13-14-2-1-5-19-10-14/h1-2,5,10-12,15H,3-4,6-9,13H2
• InChIKey: OWEHLVGXUNPQMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-cyclopropyl-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]pyrimidine
• 别名: 2-cyclopropyl-5-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.14828855
• LogD (pH = 7.4): 0.81737566
• Log P: 0.83818185
• 摩尔折射率: 92.1235 cm^3
• 极化性: 34.79443 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.97
• LOG S: -0.74
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4