8-chloro-3-[(E)-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methylidene}amino]-1H,2H,3H,4H,5H-pyrimido[5,4-b]indole-2,4-dione

• ChemBase编号: 190468
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: c12c([nH]c(=O)n(c1=O)/N=C/C1=CC[C@@H](C(=C)C)CC1)c1c([nH]2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc2c(c1)c1[nH]c(=O)n(c(=O)c1[nH]2)/N=C/C1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C20H19ClN4O2/c1-11(2)13-5-3-12(4-6-13)10-22-25-19(26)18-17(24-20(25)27)15-9-14(21)7-8-16(15)23-18/h3,7-10,13,23H,1,4-6H2,2H3,(H,24,27)/b22-10+/t13-/m1/s1
• InChIKey: NNCVNBRMBRECBB-HKXVIOCSSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-3-[(E)-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methylidene}amino]-1H,2H,3H,4H,5H-pyrimido[5,4-b]indole-2,4-dione
• IUPAC传统名: 8-chloro-3-[(E)-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methylidene}amino]-1H,5H-pyrimido[5,4-b]indole-2,4-dione

登记号

• PubChem SID: 164246378
• PubChem CID: 6873280

理论计算性质

• Acid pKa: 9.755898
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.726122
• LogD (pH = 7.4): 4.724395
• Log P: 4.726145
• 摩尔折射率: 107.2741 cm^3
• 极化性: 40.47995 Å^3
• 极化表面积: 77.56 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: Rare Derivatives of Natural Compounds