3-({[(6-hydroxypyrimidin-4-yl)methyl]carbamoyl}methyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 361229
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCc1cc(ncn1)O)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCc1ncnc(c1)O
• InChI: InChI=1S/C19H23N5O4/c1-23(2)19(27)12-4-5-16-15(6-12)24(3)14(10-28-16)8-18(26)20-9-13-7-17(25)22-11-21-13/h4-7,11,14H,8-10H2,1-3H3,(H,20,26)(H,21,22,25)
• InChIKey: MKFDVWGTPWKRDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(6-hydroxypyrimidin-4-yl)methyl]carbamoyl}methyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-({[(6-hydroxypyrimidin-4-yl)methyl]carbamoyl}methyl)-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-(2-{[(6-hydroxypyrimidin-4-yl)methyl]amino}-2-oxoethyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.682457
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.4149059
• LogD (pH = 7.4): 0.41488692
• Log P: 0.4149093
• 摩尔折射率: 104.0748 cm^3
• 极化性: 38.67013 Å^3
• 极化表面积: 107.89 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: 6
• 质子供体: 2
• Log P: -2.36
• LOG S: -1.3
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 5