N4-[3-(dimethylamino)-1-phenylpropyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 841305
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(nc(nc2c1CCNCC2)N)NC(CCN(C)C)c1ccccc1
• Canonical SMILES: CN(CCC(c1ccccc1)Nc1nc(N)nc2c1CCNCC2)C
• InChI: InChI=1S/C19H28N6/c1-25(2)13-10-16(14-6-4-3-5-7-14)22-18-15-8-11-21-12-9-17(15)23-19(20)24-18/h3-7,16,21H,8-13H2,1-2H3,(H3,20,22,23,24)
• InChIKey: QGLHFMSJOAXNBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[3-(dimethylamino)-1-phenylpropyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[3-(dimethylamino)-1-phenylpropyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[3-(dimethylamino)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.560658
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.2001185
• LogD (pH = 7.4): -2.215116
• Log P: 1.7463976
• 摩尔折射率: 105.7781 cm^3
• 极化性: 39.153946 Å^3
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.98
• LOG S: -2.37
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 6