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

• ChemBase编号: 741593
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCCCc1c(onc1C)C
• Canonical SMILES: CCOCc1nc(NCCCc2c(C)noc2C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H29N5O2/c1-4-25-12-18-22-17-8-11-20-10-7-16(17)19(23-18)21-9-5-6-15-13(2)24-26-14(15)3/h20H,4-12H2,1-3H3,(H,21,22,23)
• InChIKey: NRYJLWOGHXKHSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2735252
• LogD (pH = 7.4): -0.07430186
• Log P: 2.0045676
• 摩尔折射率: 104.9426 cm^3
• 极化性: 38.459816 Å^3
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.13
• LOG S: -2.63
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 8