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

• ChemBase编号: 634362
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N(Cc1nc(on1)C1CCCC1)C
• Canonical SMILES: Cc1nc(N(Cc2noc(n2)C2CCCC2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H26N6O/c1-12-20-15-8-10-19-9-7-14(15)17(21-12)24(2)11-16-22-18(25-23-16)13-5-3-4-6-13/h13,19H,3-11H2,1-2H3
• InChIKey: KIPRGYAFMNZKSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-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): -0.28042167
• LogD (pH = 7.4): 0.94994265
• Log P: 3.074591
• 摩尔折射率: 98.6049 cm^3
• 极化性: 36.249405 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: 1.2
• LOG S: -1.71
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 4