7-[(2S)-2-(dipropylamino)propanoyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 841046
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)[C@@H](N(CCC)CCC)C)CC2)C
• Canonical SMILES: CCCN([C@H](C(=O)N1CCc2c(CC1)nc([nH]c2=O)C)C)CCC
• InChI: InChI=1S/C18H30N4O2/c1-5-9-21(10-6-2)13(3)18(24)22-11-7-15-16(8-12-22)19-14(4)20-17(15)23/h13H,5-12H2,1-4H3,(H,19,20,23)/t13-/m0/s1
• InChIKey: YQBZXAZYHFEVJD-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2S)-2-(dipropylamino)propanoyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[(2S)-2-(dipropylamino)propanoyl]-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(2S)-2-(dipropylamino)propanoyl]-2-methyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.400351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3641999
• LogD (pH = 7.4): -0.7316857
• Log P: 0.36102986
• 摩尔折射率: 96.6695 cm^3
• 极化性: 36.8568 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.71
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6