2-{4-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}acetic acid

• ChemBase编号: 422563
• 分子式: C15H24N6O3
• 平均质量: 336.38946
• 单一同位素质量: 336.19098866
• SMILES: c1(nc(N2CC(CN(CC(=O)O)CC2)O)cc(n1)N)N1CCCC1
• Canonical SMILES: OC1CN(CCN(C1)c1cc(N)nc(n1)N1CCCC1)CC(=O)O
• InChI: InChI=1S/C15H24N6O3/c16-12-7-13(18-15(17-12)20-3-1-2-4-20)21-6-5-19(10-14(23)24)8-11(22)9-21/h7,11,22H,1-6,8-10H2,(H,23,24)(H2,16,17,18)
• InChIKey: OUGGAIALOKYGPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}acetic acid
• IUPAC传统名: {4-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}acetic acid
• 别名: [4-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.8849546
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -3.3341653
• LogD (pH = 7.4): -2.3845277
• Log P: -2.38656
• 摩尔折射率: 92.4911 cm^3
• 极化性: 33.50073 Å^3
• 极化表面积: 119.05 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: 6
• 质子供体: 3
• Log P: 1.06
• LOG S: -4.63
• 极化表面积: 119.05 Å^2
• 可自由旋转的化学键: 4