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

• ChemBase编号: 561986
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nc(nc2c1CCNCC2)N)NC(c1cc(c(cc1)OC)OC)CC
• Canonical SMILES: CCC(c1ccc(c(c1)OC)OC)Nc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C19H27N5O2/c1-4-14(12-5-6-16(25-2)17(11-12)26-3)22-18-13-7-9-21-10-8-15(13)23-19(20)24-18/h5-6,11,14,21H,4,7-10H2,1-3H3,(H3,20,22,23,24)
• InChIKey: HXJKFSQVRXAULP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.566359
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.4320161
• LogD (pH = 7.4): 0.055099506
• Log P: 2.2317812
• 摩尔折射率: 105.0926 cm^3
• 极化性: 38.974564 Å^3
• 极化表面积: 94.32 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: 5
• 质子供体: 3
• Log P: 2.39
• LOG S: -2.84
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 6