1-{1-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}-3-methylbutan-1-ol

• ChemBase编号: 726289
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1c(cc(nc1N)N1CCC(C(CC(C)C)O)CC1)N1CCCC1
• Canonical SMILES: CC(CC(C1CCN(CC1)c1cc(nc(n1)N)N1CCCC1)O)C
• InChI: InChI=1S/C18H31N5O/c1-13(2)11-15(24)14-5-9-23(10-6-14)17-12-16(20-18(19)21-17)22-7-3-4-8-22/h12-15,24H,3-11H2,1-2H3,(H2,19,20,21)
• InChIKey: CRUBOCCEQXEZLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}-3-methylbutan-1-ol
• IUPAC传统名: 1-{1-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}-3-methylbutan-1-ol
• 别名: 1-{1-[2-amino-6-(1-pyrrolidinyl)-4-pyrimidinyl]-4-piperidinyl}-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.93514
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8662707
• LogD (pH = 7.4): 3.0484385
• Log P: 3.1597414
• 摩尔折射率: 101.0286 cm^3
• 极化性: 36.894455 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: 2.91
• LOG S: -4.12
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5