N-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 775475
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1oc(c(c1C)CCNc1c2c(ncn1)CCNCC2)C
• Canonical SMILES: Cc1onc(c1CCNc1ncnc2c1CCNCC2)C
• InChI: InChI=1S/C15H21N5O/c1-10-12(11(2)21-20-10)4-8-17-15-13-3-6-16-7-5-14(13)18-9-19-15/h9,16H,3-8H2,1-2H3,(H,17,18,19)
• InChIKey: GKKCOAGWBCLYNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(3,5-dimethylisoxazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4423232
• LogD (pH = 7.4): -1.3414595
• Log P: 0.74230427
• 摩尔折射率: 84.5152 cm^3
• 极化性: 30.402891 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.01
• LOG S: -1.15
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4