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

• ChemBase编号: 670010
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: [nH]1c(nc2c(c1=O)CCNCC2)NC1COCCC1
• Canonical SMILES: O=c1[nH]c(NC2CCCOC2)nc2c1CCNCC2
• InChI: InChI=1S/C13H20N4O2/c18-12-10-3-5-14-6-4-11(10)16-13(17-12)15-9-2-1-7-19-8-9/h9,14H,1-8H2,(H2,15,16,17,18)
• InChIKey: FNKSRBKPYRZCPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(oxan-3-yl)amino]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-(oxan-3-ylamino)-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-(tetrahydro-2H-pyran-3-ylamino)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 8.8259535
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.855221
• LogD (pH = 7.4): -2.723156
• Log P: -1.5364021
• 摩尔折射率: 72.4636 cm^3
• 极化性: 27.563408 Å^3
• 极化表面积: 74.75 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: 4
• 质子供体: 3
• Log P: -0.5
• LOG S: -2.02
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 2