4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-6-(propan-2-yloxy)pyrimidin-2-amine

• ChemBase编号: 417239
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: n1c(cc(nc1N)OC(C)C)N1CCN(C(=O)C2OCCC2)CCC1
• Canonical SMILES: CC(Oc1nc(N)nc(c1)N1CCCN(CC1)C(=O)C1CCCO1)C
• InChI: InChI=1S/C17H27N5O3/c1-12(2)25-15-11-14(19-17(18)20-15)21-6-4-7-22(9-8-21)16(23)13-5-3-10-24-13/h11-13H,3-10H2,1-2H3,(H2,18,19,20)
• InChIKey: VPLDVSWLLKECAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-6-(propan-2-yloxy)pyrimidin-2-amine
• IUPAC传统名: 4-isopropoxy-6-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]pyrimidin-2-amine
• 别名: 4-isopropoxy-6-[4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepan-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.344652
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.12167779
• LogD (pH = 7.4): 1.2858001
• Log P: 1.3898721
• 摩尔折射率: 96.9813 cm^3
• 极化性: 35.932034 Å^3
• 极化表面积: 93.81 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.17
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 4