N,N,2-trimethyl-4-[(oxolan-3-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-sulfonamide

• ChemBase编号: 720396
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S(=O)(=O)(N1CCc2c(nc(nc2CC1)C)NC1CCOC1)N(C)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)NC1COCC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H25N5O3S/c1-11-16-14-5-8-20(24(21,22)19(2)3)7-4-13(14)15(17-11)18-12-6-9-23-10-12/h12H,4-10H2,1-3H3,(H,16,17,18)
• InChIKey: GJVCQUNQNWZWKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2-trimethyl-4-[(oxolan-3-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-sulfonamide
• IUPAC传统名: N,N,2-trimethyl-4-(oxolan-3-ylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-sulfonamide
• 别名: N,N,2-trimethyl-4-(tetrahydrofuran-3-ylamino)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 17.81632
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.59592724
• LogD (pH = 7.4): -0.21544492
• Log P: -0.20758438
• 摩尔折射率: 93.9339 cm^3
• 极化性: 35.99135 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.29
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 2