4-methyl-2-(pyridin-3-yl)-5-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]pyrimidine

• ChemBase编号: 367477
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(C(=O)N2CCC(C(=O)N3CCCC3)CC2)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C21H25N5O2/c1-15-18(14-23-19(24-15)17-5-4-8-22-13-17)21(28)26-11-6-16(7-12-26)20(27)25-9-2-3-10-25/h4-5,8,13-14,16H,2-3,6-7,9-12H2,1H3
• InChIKey: PJODOOHQQTZNPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(pyridin-3-yl)-5-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]pyrimidine
• IUPAC传统名: 4-methyl-2-(pyridin-3-yl)-5-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]pyrimidine
• 别名: 4-methyl-2-(3-pyridinyl)-5-{[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.71789414
• LogD (pH = 7.4): 0.7260993
• Log P: 0.72620517
• 摩尔折射率: 116.9783 cm^3
• 极化性: 40.69401 Å^3
• 极化表面积: 79.29 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: 0.36
• LOG S: -2.27
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3