4-methyl-2-(propan-2-yl)-5-(3-propoxypiperidine-1-carbonyl)pyrimidine

• ChemBase编号: 421332
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(c1c(nc(nc1)C(C)C)C)N1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C17H27N3O2/c1-5-9-22-14-7-6-8-20(11-14)17(21)15-10-18-16(12(2)3)19-13(15)4/h10,12,14H,5-9,11H2,1-4H3
• InChIKey: KHKHJKSOTMBJGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(propan-2-yl)-5-(3-propoxypiperidine-1-carbonyl)pyrimidine
• IUPAC传统名: 2-isopropyl-4-methyl-5-(3-propoxypiperidine-1-carbonyl)pyrimidine
• 别名: 2-isopropyl-4-methyl-5-[(3-propoxypiperidin-1-yl)carbonyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3495264
• LogD (pH = 7.4): 2.3496382
• Log P: 2.3496394
• 摩尔折射率: 87.5387 cm^3
• 极化性: 33.288162 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.44
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5