{1-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase编号: 725317
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc(nc(c1CC=C)C)N)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCC(CC1)C(c1ccccn1)O)N
• InChI: InChI=1S/C19H25N5O/c1-3-6-15-13(2)22-19(20)23-18(15)24-11-8-14(9-12-24)17(25)16-7-4-5-10-21-16/h3-5,7,10,14,17,25H,1,6,8-9,11-12H2,2H3,(H2,20,22,23)
• InChIKey: HQKLXXXWSPXJES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC传统名: {1-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]piperidin-4-yl}(pyridin-2-yl)methanol
• 别名: [1-(5-allyl-2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl](pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.551854
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.56217194
• LogD (pH = 7.4): 1.8389393
• Log P: 2.410927
• 摩尔折射率: 101.2107 cm^3
• 极化性: 37.48858 Å^3
• 极化表面积: 88.16 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: 2
• Log P: 1.67
• LOG S: -2.73
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 5