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

• ChemBase编号: 324097
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n1c(noc1CN(c1c2c(ncn1)CCNCC2)C)C1CC1
• Canonical SMILES: CN(c1ncnc2c1CCNCC2)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C15H20N6O/c1-21(8-13-19-14(20-22-13)10-2-3-10)15-11-4-6-16-7-5-12(11)17-9-18-15/h9-10,16H,2-8H2,1H3
• InChIKey: HAYGJWLIZBXXIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-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: 1
• LogD (pH = 5.5): -1.6522652
• LogD (pH = 7.4): -0.45083115
• Log P: 1.6339155
• 摩尔折射率: 84.7785 cm^3
• 极化性: 30.819277 Å^3
• 极化表面积: 79.97 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: 6
• 质子供体: 1
• Log P: -0.6
• LOG S: -1.18
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 4