N-[1-(cyclohexylmethyl)piperidin-3-yl]-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 675042
• 分子式: C20H32FN5O
• 平均质量: 377.4993832
• 单一同位素质量: 377.25908889
• SMILES: n1c(c(cnc1NC1CN(CC2CCCCC2)CCC1)F)N1CCOCC1
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C20H32FN5O/c21-18-13-22-20(24-19(18)26-9-11-27-12-10-26)23-17-7-4-8-25(15-17)14-16-5-2-1-3-6-16/h13,16-17H,1-12,14-15H2,(H,22,23,24)
• InChIKey: YQNYADCNVJISKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-5-fluoro-4-(4-morpholinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.124211
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.08902513
• LogD (pH = 7.4): 1.5321997
• Log P: 3.4264948
• 摩尔折射率: 107.8704 cm^3
• 极化性: 39.992462 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.46
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5