2-{4-[1-(3-methylpyridin-2-yl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 419019
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: N1(c2ncccc2C)CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: Cc1cccnc1N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H25N5/c1-15-4-2-8-20-18(15)24-13-7-17(14-24)16-5-11-23(12-6-16)19-21-9-3-10-22-19/h2-4,8-10,16-17H,5-7,11-14H2,1H3
• InChIKey: UIRMXECPSIHQDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(3-methylpyridin-2-yl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[1-(3-methylpyridin-2-yl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• 别名: 2-{4-[1-(3-methyl-2-pyridinyl)-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): 2.1902447
• LogD (pH = 7.4): 3.242838
• Log P: 3.3633537
• 摩尔折射率: 98.4803 cm^3
• 极化性: 36.395573 Å^3
• 极化表面积: 45.15 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: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -5.97
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3