2-ethyl-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 674272
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c1(nc(nc2c1CCNCC2)CC)NC(c1n(cnn1)CCCOC)C
• Canonical SMILES: COCCCn1cnnc1C(Nc1nc(CC)nc2c1CCNCC2)C
• InChI: InChI=1S/C18H29N7O/c1-4-16-22-15-7-9-19-8-6-14(15)17(23-16)21-13(2)18-24-20-12-25(18)10-5-11-26-3/h12-13,19H,4-11H2,1-3H3,(H,21,22,23)
• InChIKey: ISRMVXGGQRTLBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-ethyl-N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-ethyl-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 16.81958
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7096543
• LogD (pH = 7.4): -1.4943587
• Log P: 0.63131315
• 摩尔折射率: 105.6258 cm^3
• 极化性: 38.491123 Å^3
• 极化表面积: 89.78 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: 0.39
• LOG S: -1.15
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 8