N-(1-{2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 741952
• 分子式: C17H30N6O3S
• 平均质量: 398.5235
• 单一同位素质量: 398.21000985
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)N1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: COCCNc1nc(N2CCC(CC2)NS(=O)(=O)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H30N6O3S/c1-26-12-9-19-17-20-15-4-8-18-7-3-14(15)16(21-17)23-10-5-13(6-11-23)22-27(2,24)25/h13,18,22H,3-12H2,1-2H3,(H,19,20,21)
• InChIKey: UZWASLNSQPANMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.530009
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -4.20774
• LogD (pH = 7.4): -2.8657343
• Log P: -0.8166007
• 摩尔折射率: 107.8091 cm^3
• 极化性: 40.73761 Å^3
• 极化表面积: 108.48 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: 6
• 质子供体: 3
• Log P: -1.32
• LOG S: -1.28
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 6