7-(oxan-4-yl)-N-[(2R)-oxolan-2-ylmethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 698499
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c12c(ncnc1CCN(CC2)C1CCOCC1)NC[C@@H]1OCCC1
• Canonical SMILES: O1CCC(CC1)N1CCc2c(CC1)ncnc2NC[C@H]1CCCO1
• InChI: InChI=1S/C18H28N4O2/c1-2-15(24-9-1)12-19-18-16-3-7-22(14-5-10-23-11-6-14)8-4-17(16)20-13-21-18/h13-15H,1-12H2,(H,19,20,21)/t15-/m1/s1
• InChIKey: HBEXZCGRXNWBQU-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 7-(oxan-4-yl)-N-[(2R)-oxolan-2-ylmethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(oxan-4-yl)-N-[(2R)-oxolan-2-ylmethyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(2R)-tetrahydrofuran-2-ylmethyl]-7-(tetrahydro-2H-pyran-4-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.37497
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4337819
• LogD (pH = 7.4): -0.857946
• Log P: 0.7965161
• 摩尔折射率: 95.9893 cm^3
• 极化性: 36.032738 Å^3
• 极化表面积: 59.51 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: 2.67
• LOG S: -2.9
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4