N2-cyclopropyl-N4-[3-(pyridin-3-yloxy)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 691568
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1c(nc2c(c1NCCCOc1cnccc1)CCNCC2)NC1CC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCCOc1cccnc1)NC1CC1
• InChI: InChI=1S/C19H26N6O/c1-3-15(13-21-8-1)26-12-2-9-22-18-16-6-10-20-11-7-17(16)24-19(25-18)23-14-4-5-14/h1,3,8,13-14,20H,2,4-7,9-12H2,(H2,22,23,24,25)
• InChIKey: QITFRXPRPZUFCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-cyclopropyl-N4-[3-(pyridin-3-yloxy)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2-cyclopropyl-N4-[3-(pyridin-3-yloxy)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~-cyclopropyl-N~4~-[3-(pyridin-3-yloxy)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.085
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.496017
• LogD (pH = 7.4): -1.0352745
• Log P: 1.1371586
• 摩尔折射率: 104.5761 cm^3
• 极化性: 38.517742 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.62
• LOG S: -1.31
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 8