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

• ChemBase编号: 563208
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(c2c(ncn1)CCNCC2)NC(COc1c(C)cccc1)C
• Canonical SMILES: CC(Nc1ncnc2c1CCNCC2)COc1ccccc1C
• InChI: InChI=1S/C18H24N4O/c1-13-5-3-4-6-17(13)23-11-14(2)22-18-15-7-9-19-10-8-16(15)20-12-21-18/h3-6,12,14,19H,7-11H2,1-2H3,(H,20,21,22)
• InChIKey: OPMXNOBUKABGGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.844522
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5756576
• LogD (pH = 7.4): 0.5252367
• Log P: 2.6077392
• 摩尔折射率: 93.9766 cm^3
• 极化性: 35.244007 Å^3
• 极化表面积: 59.07 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: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -2.74
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5