6-amino-1,3-dimethyl-5-{2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 228189
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: n1(c(c(c(=O)n(c1=O)C)C(=O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)N)C
• Canonical SMILES: O=C(c1c(N)n(C)c(=O)n(c1=O)C)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H23N5O4/c1-21-17(20)16(18(27)22(2)19(21)28)14(25)10-23-7-11-6-12(9-23)13-4-3-5-15(26)24(13)8-11/h3-5,11-12H,6-10,20H2,1-2H3
• InChIKey: VUVBECACOAHFAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1,3-dimethyl-5-{2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-amino-1,3-dimethyl-5-{2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetyl}pyrimidine-2,4-dione

登记号

• PubChem SID: 164284099
• PubChem CID: 71755305

理论计算性质

• Acid pKa: 18.159962
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5840025
• LogD (pH = 7.4): -1.3027416
• Log P: -1.1877463
• 摩尔折射率: 113.988 cm^3
• 极化性: 38.527115 Å^3
• 极化表面积: 107.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds