N-cyclobutyl-7-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 532496
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: C(=O)(N1CCc2c(ncnc2CC1)NC1CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)N1CCc2c(CC1)ncnc2NC1CCC1
• InChI: InChI=1S/C17H25N5O/c23-17(21-8-1-2-9-21)22-10-6-14-15(7-11-22)18-12-19-16(14)20-13-4-3-5-13/h12-13H,1-11H2,(H,18,19,20)
• InChIKey: OXMKZRLVVRFOQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-7-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-cyclobutyl-7-(pyrrolidine-1-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-cyclobutyl-7-(pyrrolidin-1-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.211372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.018794
• LogD (pH = 7.4): 1.07264
• Log P: 1.0733726
• 摩尔折射率: 91.3536 cm^3
• 极化性: 33.780624 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.44
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2