2-methyl-4-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-3-yl]-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 418889
• 分子式: C22H32N6
• 平均质量: 380.52968
• 单一同位素质量: 380.26884505
• SMILES: c1(nc(nc(c1)C)CCC)N1CC(c2cc(nc(n2)C)N2CCCC2)CCC1
• Canonical SMILES: CCCc1nc(C)cc(n1)N1CCCC(C1)c1nc(C)nc(c1)N1CCCC1
• InChI: InChI=1S/C22H32N6/c1-4-8-20-23-16(2)13-21(26-20)28-12-7-9-18(15-28)19-14-22(25-17(3)24-19)27-10-5-6-11-27/h13-14,18H,4-12,15H2,1-3H3
• InChIKey: RFQJMBAGYAPHRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-3-yl]-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 2-methyl-4-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-3-yl]-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 2-methyl-4-[1-(6-methyl-2-propyl-4-pyrimidinyl)-3-piperidinyl]-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): 2.7745538
• LogD (pH = 7.4): 4.8684397
• Log P: 5.0084743
• 摩尔折射率: 115.7137 cm^3
• 极化性: 42.626514 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.75
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5