7-(1H-1,3-benzodiazole-5-carbonyl)-N-(propan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 841131
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1cc3nc[nH]c3cc1)CC2)NC(C)C
• Canonical SMILES: CC(Nc1ncnc2c1CCN(CC2)C(=O)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C19H22N6O/c1-12(2)24-18-14-5-7-25(8-6-15(14)20-11-23-18)19(26)13-3-4-16-17(9-13)22-10-21-16/h3-4,9-12H,5-8H2,1-2H3,(H,21,22)(H,20,23,24)
• InChIKey: SVXIANBAMUGSND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1H-1,3-benzodiazole-5-carbonyl)-N-(propan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(1H-1,3-benzodiazole-5-carbonyl)-N-isopropyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(1H-benzimidazol-5-ylcarbonyl)-N-isopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 11.748737
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4073708
• LogD (pH = 7.4): 1.5553167
• Log P: 1.557451
• 摩尔折射率: 102.2787 cm^3
• 极化性: 38.575367 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.77
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3