{1-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 496381
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: n1c(cc(nc1N)N1CCCC1)N1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)c1cc(nc(n1)N)N1CCCC1
• InChI: InChI=1S/C17H27N5O/c1-2-6-17(13-23)7-5-10-22(12-17)15-11-14(19-16(18)20-15)21-8-3-4-9-21/h2,11,23H,1,3-10,12-13H2,(H2,18,19,20)
• InChIKey: IKLYFXHYJZNXOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• 别名: {3-allyl-1-[2-amino-6-(1-pyrrolidinyl)-4-pyrimidinyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.05611
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3192096
• LogD (pH = 7.4): 2.4981554
• Log P: 2.6081138
• 摩尔折射率: 96.4264 cm^3
• 极化性: 34.811832 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.5
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5