7-(3,5-difluoropyridine-2-carbonyl)-N-(propan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 378007
• 分子式: C17H19F2N5O
• 平均质量: 347.3624664
• 单一同位素质量: 347.15576669
• SMILES: c1(C(=O)N2CCc3c(ncnc3CC2)NC(C)C)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCc2c(CC1)ncnc2NC(C)C
• InChI: InChI=1S/C17H19F2N5O/c1-10(2)23-16-12-3-5-24(6-4-14(12)21-9-22-16)17(25)15-13(19)7-11(18)8-20-15/h7-10H,3-6H2,1-2H3,(H,21,22,23)
• InChIKey: UPSSAUIVQJXURX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,5-difluoropyridine-2-carbonyl)-N-(propan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(3,5-difluoropyridine-2-carbonyl)-N-isopropyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-[(3,5-difluoropyridin-2-yl)carbonyl]-N-isopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.624664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6696154
• LogD (pH = 7.4): 1.7240336
• Log P: 1.7247746
• 摩尔折射率: 91.2721 cm^3
• 极化性: 32.829376 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 1.01
• LOG S: -2.6
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3