2-methyl-7-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 403107
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c12c(=O)[nH]c(nc1CCN(Cc1cnc(nc1)NCC1OCCC1)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C19H26N6O2/c1-13-23-17-5-7-25(6-4-16(17)18(26)24-13)12-14-9-20-19(21-10-14)22-11-15-3-2-8-27-15/h9-10,15H,2-8,11-12H2,1H3,(H,20,21,22)(H,23,24,26)
• InChIKey: HEJYMOMENDZVNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-methyl-7-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-methyl-7-({2-[(tetrahydrofuran-2-ylmethyl)amino]pyrimidin-5-yl}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: 9.25771
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.766132
• LogD (pH = 7.4): -1.0066617
• Log P: -0.5067593
• 摩尔折射率: 105.6016 cm^3
• 极化性: 39.04693 Å^3
• 极化表面积: 91.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.18
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 5