2-methyl-4-[1-(4-methyl-1H-imidazole-5-carbonyl)piperidin-3-yl]-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 823205
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(C(=O)N2CC(c3cc(nc(n3)C)N3CCCC3)CCC2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C19H26N6O/c1-13-18(21-12-20-13)19(26)25-9-5-6-15(11-25)16-10-17(23-14(2)22-16)24-7-3-4-8-24/h10,12,15H,3-9,11H2,1-2H3,(H,20,21)
• InChIKey: VXRFVZWQFAQQNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.923094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92716074
• LogD (pH = 7.4): 1.4523093
• Log P: 1.4627007
• 摩尔折射率: 102.1591 cm^3
• 极化性: 37.584503 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 0.75
• LOG S: -2.42
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3