2-methyl-4-{1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-3-yl}-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 662875
• 分子式: C19H30N8
• 平均质量: 370.4951
• 单一同位素质量: 370.259343
• SMILES: n1nn(c(n1)C)CCCN1CC(c2cc(nc(n2)C)N2CCCC2)CCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)CCCn1nnnc1C
• InChI: InChI=1S/C19H30N8/c1-15-20-18(13-19(21-15)26-10-3-4-11-26)17-7-5-8-25(14-17)9-6-12-27-16(2)22-23-24-27/h13,17H,3-12,14H2,1-2H3
• InChIKey: AAUGLCSQKQALOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0018848
• LogD (pH = 7.4): 0.86352485
• Log P: 1.9487689
• 摩尔折射率: 120.6653 cm^3
• 极化性: 39.879604 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: 0.98
• LOG S: -1.73
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6