2-(4-{[(dimethyl-1,2-oxazol-4-yl)methyl]amino}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)acetic acid

• ChemBase编号: 538528
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(c(onc1C)C)CNc1c2c(nc(n1)C)CCN(CC(=O)O)CC2
• Canonical SMILES: OC(=O)CN1CCc2c(CC1)c(NCc1c(C)noc1C)nc(n2)C
• InChI: InChI=1S/C17H23N5O3/c1-10-14(11(2)25-21-10)8-18-17-13-4-6-22(9-16(23)24)7-5-15(13)19-12(3)20-17/h4-9H2,1-3H3,(H,23,24)(H,18,19,20)
• InChIKey: SHTXBXDDXUHGHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(dimethyl-1,2-oxazol-4-yl)methyl]amino}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)acetic acid
• IUPAC传统名: (4-{[(dimethyl-1,2-oxazol-4-yl)methyl]amino}-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)acetic acid
• 别名: (4-{[(3,5-dimethylisoxazol-4-yl)methyl]amino}-2-methyl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 0.8637275
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8809115
• LogD (pH = 7.4): -1.8124325
• Log P: -1.8112947
• 摩尔折射率: 95.7639 cm^3
• 极化性: 34.657078 Å^3
• 极化表面积: 104.38 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: 7
• 质子供体: 2
• Log P: 1.33
• LOG S: -4.92
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 5