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

• ChemBase编号: 501598
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: S(=O)(=O)(NCC(=O)N1CCc2c(nc(nc2CC1)C)NCC=C)C
• Canonical SMILES: C=CCNc1nc(C)nc2c1CCN(CC2)C(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C15H23N5O3S/c1-4-7-16-15-12-5-8-20(14(21)10-17-24(3,22)23)9-6-13(12)18-11(2)19-15/h4,17H,1,5-10H2,2-3H3,(H,16,18,19)
• InChIKey: NSZYZQAQSKAPKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.970313
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7063869
• LogD (pH = 7.4): -0.31722268
• Log P: -0.30799708
• 摩尔折射率: 93.7219 cm^3
• 极化性: 35.4738 Å^3
• 极化表面积: 104.29 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: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.14
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5