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

• ChemBase编号: 625978
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1c(noc1Cc1ccccc1)CNc1c2c(ncn1)CCNCC2
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H20N6O/c1-2-4-13(5-3-1)10-17-23-16(24-25-17)11-20-18-14-6-8-19-9-7-15(14)21-12-22-18/h1-5,12,19H,6-11H2,(H,20,21,22)
• InChIKey: KLWJVVRZHRLZFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 16.918531
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2098092
• LogD (pH = 7.4): -0.010477972
• Log P: 2.0790443
• 摩尔折射率: 97.8664 cm^3
• 极化性: 35.585884 Å^3
• 极化表面积: 88.76 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: 6
• 质子供体: 2
• Log P: 1.16
• LOG S: -1.64
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 5