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

• ChemBase编号: 450327
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: N1(C(=O)c2ncccc2C)CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: Cc1cccnc1C(=O)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H25N5O/c1-15-4-2-8-21-18(15)19(26)25-13-7-17(14-25)16-5-11-24(12-6-16)20-22-9-3-10-23-20/h2-4,8-10,16-17H,5-7,11-14H2,1H3
• InChIKey: KKAJXTQSHZZUEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(3-methylpyridine-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[1-(3-methylpyridine-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• 别名: 2-(4-{1-[(3-methyl-2-pyridinyl)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): 2.3423913
• LogD (pH = 7.4): 2.344666
• Log P: 2.344695
• 摩尔折射率: 102.238 cm^3
• 极化性: 38.09779 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -5.1
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3