4-methyl-2-(propan-2-yl)-5-[3-(pyrrolidin-1-yl)piperidine-1-carbonyl]pyrimidine

• ChemBase编号: 743480
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: C(=O)(c1c(nc(nc1)C(C)C)C)N1CC(N2CCCC2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1C)C(C)C)N1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C18H28N4O/c1-13(2)17-19-11-16(14(3)20-17)18(23)22-10-6-7-15(12-22)21-8-4-5-9-21/h11,13,15H,4-10,12H2,1-3H3
• InChIKey: RFRQFWRZFVRZIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(propan-2-yl)-5-[3-(pyrrolidin-1-yl)piperidine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-isopropyl-4-methyl-5-[3-(pyrrolidin-1-yl)piperidine-1-carbonyl]pyrimidine
• 别名: 2-isopropyl-4-methyl-5-{[3-(1-pyrrolidinyl)-1-piperidinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1331174
• LogD (pH = 7.4): 0.5906411
• Log P: 2.0016532
• 摩尔折射率: 92.7827 cm^3
• 极化性: 35.22891 Å^3
• 极化表面积: 49.33 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: 0.97
• LOG S: -2.34
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3