2-(ethoxymethyl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 707696
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CCOCc1nc(NCc2cncn2CC(C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H30N6O/c1-4-26-12-18-23-17-6-8-20-7-5-16(17)19(24-18)22-10-15-9-21-13-25(15)11-14(2)3/h9,13-14,20H,4-8,10-12H2,1-3H3,(H,22,23,24)
• InChIKey: JILBFECLYWDYOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.094543
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.208765
• LogD (pH = 7.4): -0.47438413
• Log P: 1.6388876
• 摩尔折射率: 105.8766 cm^3
• 极化性: 39.429955 Å^3
• 极化表面积: 76.89 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: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -1.92
• 极化表面积: 76.89 Å^2
• 可自由旋转的化学键: 8