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

• ChemBase编号: 863102
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c12c(=O)n(c(nc1CCN(Cc1cnc(nc1)C(C)C)CC2)C)C
• Canonical SMILES: CC(c1ncc(cn1)CN1CCc2c(CC1)c(=O)n(c(n2)C)C)C
• InChI: InChI=1S/C18H25N5O/c1-12(2)17-19-9-14(10-20-17)11-23-7-5-15-16(6-8-23)21-13(3)22(4)18(15)24/h9-10,12H,5-8,11H2,1-4H3
• InChIKey: YSBGGCXUZBIOSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[(2-isopropylpyrimidin-5-yl)methyl]-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(2-isopropylpyrimidin-5-yl)methyl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1259463
• LogD (pH = 7.4): 0.6378436
• Log P: 1.2800397
• 摩尔折射率: 95.9296 cm^3
• 极化性: 36.003395 Å^3
• 极化表面积: 61.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.01
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3