N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 500592
• 分子式: C19H22N6S
• 平均质量: 366.48318
• 单一同位素质量: 366.16266573
• SMILES: n1c(nc2c(c1NCCSc1n(ccn1)C)CCNC2)c1ccccc1
• Canonical SMILES: Cn1ccnc1SCCNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C19H22N6S/c1-25-11-9-22-19(25)26-12-10-21-18-15-7-8-20-13-16(15)23-17(24-18)14-5-3-2-4-6-14/h2-6,9,11,20H,7-8,10,12-13H2,1H3,(H,21,23,24)
• InChIKey: AKZUYZHNMVUHAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.811405
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5164679
• LogD (pH = 7.4): 2.4510887
• Log P: 3.255196
• 摩尔折射率: 119.052 cm^3
• 极化性: 41.11346 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.35
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6