(3S)-1-[7-(furan-3-carbonyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 673624
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)c1cocc1)CC2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc(C)nc2c1CCN(CC2)C(=O)c1cocc1
• InChI: InChI=1S/C18H22N4O3/c1-12-19-16-4-8-21(18(24)13-5-9-25-11-13)7-3-15(16)17(20-12)22-6-2-14(23)10-22/h5,9,11,14,23H,2-4,6-8,10H2,1H3/t14-/m0/s1
• InChIKey: VMWMMBYHYYHCSJ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[7-(furan-3-carbonyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-[7-(furan-3-carbonyl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol
• 别名: (3S)-1-[7-(3-furoyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.829892
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85056794
• LogD (pH = 7.4): 1.1818238
• Log P: 1.1882312
• 摩尔折射率: 94.4323 cm^3
• 极化性: 34.68189 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.67
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 2