N4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 462365
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: Nc1nc(NCc2ccc3c(c2)CC(O3)(C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H25N5O/c1-19(2)10-13-9-12(3-4-16(13)25-19)11-22-17-14-5-7-21-8-6-15(14)23-18(20)24-17/h3-4,9,21H,5-8,10-11H2,1-2H3,(H3,20,22,23,24)
• InChIKey: QVQCDVQUYOEOPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.59501
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4925325
• LogD (pH = 7.4): 0.009319995
• Log P: 2.187395
• 摩尔折射率: 102.0532 cm^3
• 极化性: 37.486397 Å^3
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.73
• LOG S: -3.0
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 3