N4-cyclobutyl-N2-cyclopropyl-7-(1H-imidazol-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 518291
• 分子式: C19H27N7
• 平均质量: 353.46458
• 单一同位素质量: 353.2327939
• SMILES: n1c(c2c(nc1NC1CC1)CCN(Cc1ncc[nH]1)CC2)NC1CCC1
• Canonical SMILES: C1CC(C1)Nc1nc(NC2CC2)nc2c1CCN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C19H27N7/c1-2-13(3-1)22-18-15-6-10-26(12-17-20-8-9-21-17)11-7-16(15)24-19(25-18)23-14-4-5-14/h8-9,13-14H,1-7,10-12H2,(H,20,21)(H2,22,23,24,25)
• InChIKey: DSZHBAHHKLFYFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-cyclobutyl-N2-cyclopropyl-7-(1H-imidazol-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-cyclobutyl-N2-cyclopropyl-7-(1H-imidazol-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-cyclobutyl-N~2~-cyclopropyl-7-(1H-imidazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 12.618334
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7720453
• LogD (pH = 7.4): 1.2328484
• Log P: 1.6231724
• 摩尔折射率: 105.3167 cm^3
• 极化性: 38.50555 Å^3
• 极化表面积: 81.76 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: 1.0
• LOG S: -1.62
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 6