4-{7-[2-(methylsulfanyl)pyridine-3-carbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine

• ChemBase编号: 564010
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: C(=O)(N1Cc2c(c(N3CCOCC3)ncn2)CC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C18H21N5O2S/c1-26-17-14(3-2-5-19-17)18(24)23-6-4-13-15(11-23)20-12-21-16(13)22-7-9-25-10-8-22/h2-3,5,12H,4,6-11H2,1H3
• InChIKey: LSWWVLDNAMLDFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-[2-(methylsulfanyl)pyridine-3-carbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{7-[2-(methylsulfanyl)pyridine-3-carbonyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine
• 别名: 7-{[2-(methylthio)pyridin-3-yl]carbonyl}-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6654695
• LogD (pH = 7.4): 1.6823452
• Log P: 1.6825646
• 摩尔折射率: 103.7262 cm^3
• 极化性: 38.26007 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.96
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3