2-methyl-4-(1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 611184
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1c(noc1C(C)C)CN1CC(c2cc(nc(n2)C)N2CCCC2)CCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C20H30N6O/c1-14(2)20-23-18(24-27-20)13-25-8-6-7-16(12-25)17-11-19(22-15(3)21-17)26-9-4-5-10-26/h11,14,16H,4-10,12-13H2,1-3H3
• InChIKey: LQKPAAYJVWZAED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-{1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl}-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-{1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-piperidinyl}-2-methyl-6-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1053538
• LogD (pH = 7.4): 3.9187777
• Log P: 3.9446697
• 摩尔折射率: 108.1751 cm^3
• 极化性: 40.00006 Å^3
• 极化表面积: 71.18 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: 6
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.74
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5