N4-[1-(4-methylphenoxy)propan-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 773681
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nc(nc2c1CCNCC2)N)NC(COc1ccc(cc1)C)C
• Canonical SMILES: CC(Nc1nc(N)nc2c1CCNCC2)COc1ccc(cc1)C
• InChI: InChI=1S/C18H25N5O/c1-12-3-5-14(6-4-12)24-11-13(2)21-17-15-7-9-20-10-8-16(15)22-18(19)23-17/h3-6,13,20H,7-11H2,1-2H3,(H3,19,21,22,23)
• InChIKey: GRTVBHHQGOUZTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(4-methylphenoxy)propan-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[1-(4-methylphenoxy)propan-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[1-methyl-2-(4-methylphenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.583101
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2181119
• LogD (pH = 7.4): 0.2798497
• Log P: 2.4575992
• 摩尔折射率: 98.623 cm^3
• 极化性: 36.37973 Å^3
• 极化表面积: 85.09 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: 3
• Log P: 2.77
• LOG S: -2.94
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 5