N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 377791
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(c2c(nc1c1ccccc1)CCNCC2)NCc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)CNc1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-13-11-15(24-25-13)12-21-19-16-7-9-20-10-8-17(16)22-18(23-19)14-5-3-2-4-6-14/h2-6,11,20H,7-10,12H2,1H3,(H,21,22,23)
• InChIKey: UNMZJPUVGAKNER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.030169
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30624378
• LogD (pH = 7.4): 0.8775265
• Log P: 2.9915369
• 摩尔折射率: 110.0576 cm^3
• 极化性: 37.132675 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: 1.13
• LOG S: -1.6
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4