1-cyclopropyl-6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase编号: 212189
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: n1(c(c(c(=O)[nH]c1=S)C1c2[nH]c3c(c2CCN1)cc(cc3)OC)O)C1CC1
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(=O)[nH]c(=S)n(c1O)C1CC1
• InChI: InChI=1S/C19H20N4O3S/c1-26-10-4-5-13-12(8-10)11-6-7-20-16(15(11)21-13)14-17(24)22-19(27)23(18(14)25)9-2-3-9/h4-5,8-9,16,20-21,25H,2-3,6-7H2,1H3,(H,22,24,27)
• InChIKey: ORPMCKAUIJLIMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC传统名: 1-cyclopropyl-6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidene-3H-pyrimidin-4-one

登记号

• PubChem SID: 164268099
• PubChem CID: 4964350

理论计算性质

• Acid pKa: 6.369718
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.2595926
• LogD (pH = 7.4): 1.0110009
• Log P: 1.034221
• 摩尔折射率: 114.9301 cm^3
• 极化性: 41.882786 Å^3
• 极化表面积: 89.62 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