N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 536364
• 分子式: C19H22N6S
• 平均质量: 366.48318
• 单一同位素质量: 366.16266573
• SMILES: n1c(nc2c(c1NCCc1nc(c(s1)C)C)CCNC2)c1cnccc1
• Canonical SMILES: Cc1sc(nc1C)CCNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C19H22N6S/c1-12-13(2)26-17(23-12)6-9-22-19-15-5-8-21-11-16(15)24-18(25-19)14-4-3-7-20-10-14/h3-4,7,10,21H,5-6,8-9,11H2,1-2H3,(H,22,24,25)
• InChIKey: JDISSUFQCDZFMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.03906273
• LogD (pH = 7.4): 1.8098706
• Log P: 2.60362
• 摩尔折射率: 116.0144 cm^3
• 极化性: 39.78316 Å^3
• 极化表面积: 75.62 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: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.24
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5