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

• ChemBase编号: 642120
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c12c(=O)[nH]c(nc1CCN(CC1(CCNC1)O)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)CC1(O)CNCC1
• InChI: InChI=1S/C14H22N4O2/c1-10-16-12-3-7-18(6-2-11(12)13(19)17-10)9-14(20)4-5-15-8-14/h15,20H,2-9H2,1H3,(H,16,17,19)
• InChIKey: YRVLTAHSZDSAIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-hydroxypyrrolidin-3-yl)methyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[(3-hydroxypyrrolidin-3-yl)methyl]-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(3-hydroxypyrrolidin-3-yl)methyl]-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: 9.224343
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -7.1464086
• LogD (pH = 7.4): -4.888099
• Log P: -2.844903
• 摩尔折射率: 77.4031 cm^3
• 极化性: 29.709091 Å^3
• 极化表面积: 76.96 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: 3
• Log P: -0.38
• LOG S: -2.22
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 2