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

• ChemBase编号: 396629
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1oc(c(c1C)CCCNc1c2c(ncn1)CCNCC2)C
• Canonical SMILES: Cc1onc(c1CCCNc1ncnc2c1CCNCC2)C
• InChI: InChI=1S/C16H23N5O/c1-11-13(12(2)22-21-11)4-3-7-18-16-14-5-8-17-9-6-15(14)19-10-20-16/h10,17H,3-9H2,1-2H3,(H,18,19,20)
• InChIKey: VXPHQYHALFBVRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-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]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-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): -1.9978383
• LogD (pH = 7.4): -0.89696527
• Log P: 1.186873
• 摩尔折射率: 89.1162 cm^3
• 极化性: 32.240406 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -1.65
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5