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

• ChemBase编号: 585473
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c1(nc(nc2c1CCNCC2)N)NC(CN(C)C)c1ccccc1
• Canonical SMILES: CN(CC(c1ccccc1)Nc1nc(N)nc2c1CCNCC2)C
• InChI: InChI=1S/C18H26N6/c1-24(2)12-16(13-6-4-3-5-7-13)21-17-14-8-10-20-11-9-15(14)22-18(19)23-17/h3-7,16,20H,8-12H2,1-2H3,(H3,19,21,22,23)
• InChIKey: DJHKNTAAIOTGLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.43393
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.8940396
• LogD (pH = 7.4): -1.7240252
• Log P: 1.6864378
• 摩尔折射率: 100.9127 cm^3
• 极化性: 37.309784 Å^3
• 极化表面积: 79.1 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: 1.59
• LOG S: -1.93
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 5