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

• ChemBase编号: 661092
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(c2c(nc1c1ccccc1)CCNCC2)N(Cc1nocc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNCC2)c1ccccc1)Cc1nocc1
• InChI: InChI=1S/C19H21N5O/c1-24(13-15-9-12-25-23-15)19-16-7-10-20-11-8-17(16)21-18(22-19)14-5-3-2-4-6-14/h2-6,9,12,20H,7-8,10-11,13H2,1H3
• InChIKey: QUPBUFSOKWVDDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(isoxazol-3-ylmethyl)-N-methyl-2-phenyl-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: 1
• LogD (pH = 5.5): 0.18627606
• LogD (pH = 7.4): 1.3714191
• Log P: 3.4808035
• 摩尔折射率: 109.1427 cm^3
• 极化性: 37.21031 Å^3
• 极化表面积: 67.08 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: 1
• Log P: 1.76
• LOG S: -2.14
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4