2-(ethoxymethyl)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 866234
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCOCc1nc2CCNCCc2c(n1)NC(c1ccnn1C)CC
• InChI: InChI=1S/C18H28N6O/c1-4-14(16-8-11-20-24(16)3)22-18-13-6-9-19-10-7-15(13)21-17(23-18)12-25-5-2/h8,11,14,19H,4-7,9-10,12H2,1-3H3,(H,21,22,23)
• InChIKey: OZXRQVLZWIOWCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.311827
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6659455
• LogD (pH = 7.4): -0.46496588
• Log P: 1.6116269
• 摩尔折射率: 112.1271 cm^3
• 极化性: 37.58412 Å^3
• 极化表面积: 76.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -1.69
• 极化表面积: 76.89 Å^2
• 可自由旋转的化学键: 7