4-(4,4-difluoropiperidin-1-yl)-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 548802
• 分子式: C16H25F2N5O
• 平均质量: 341.3994064
• 单一同位素质量: 341.20271689
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)N1CCC(CC1)(F)F
• Canonical SMILES: COCCNc1nc(N2CCC(CC2)(F)F)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H25F2N5O/c1-24-11-8-20-15-21-13-3-7-19-6-2-12(13)14(22-15)23-9-4-16(17,18)5-10-23/h19H,2-11H2,1H3,(H,20,21,22)
• InChIKey: ASSPHTKOWKVBID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4,4-difluoropiperidin-1-yl)-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-(4,4-difluoropiperidin-1-yl)-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-(4,4-difluoropiperidin-1-yl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 15.520391
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6616229
• LogD (pH = 7.4): -0.32131895
• Log P: 1.8432715
• 摩尔折射率: 90.9851 cm^3
• 极化性: 33.02814 Å^3
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.28
• LOG S: -0.44
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5