2-methyl-4-(pyrrolidin-1-yl)-6-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-3-yl}pyrimidine

• ChemBase编号: 491915
• 分子式: C18H28N8
• 平均质量: 356.46852
• 单一同位素质量: 356.24369294
• SMILES: c1(nc(nc(c1)C1CN(CCCn2nnnc2)CCC1)C)N1CCCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)CCCn1cnnn1
• InChI: InChI=1S/C18H28N8/c1-15-20-17(12-18(21-15)25-9-2-3-10-25)16-6-4-7-24(13-16)8-5-11-26-14-19-22-23-26/h12,14,16H,2-11,13H2,1H3
• InChIKey: QZDFETJXVFZLON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.2623203
• LogD (pH = 7.4): 0.59838855
• Log P: 1.7109026
• 摩尔折射率: 116.2246 cm^3
• 极化性: 38.120472 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.25
• LOG S: -1.86
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6