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

• ChemBase编号: 617277
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: c1(N2CC(c3cc(nc(n3)C)N3CCCC3)CCC2)c(C(C)C)cncn1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)c1ncncc1C(C)C
• InChI: InChI=1S/C21H30N6/c1-15(2)18-12-22-14-23-21(18)27-10-6-7-17(13-27)19-11-20(25-16(3)24-19)26-8-4-5-9-26/h11-12,14-15,17H,4-10,13H2,1-3H3
• InChIKey: CFUWREHWAIXBBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{1-[5-(propan-2-yl)pyrimidin-4-yl]piperidin-3-yl}-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-[1-(5-isopropylpyrimidin-4-yl)piperidin-3-yl]-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-[1-(5-isopropyl-4-pyrimidinyl)-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): 3.2818215
• LogD (pH = 7.4): 4.3213587
• Log P: 4.3663173
• 摩尔折射率: 111.4607 cm^3
• 极化性: 40.86254 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.25
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4