4-{7-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine

• ChemBase编号: 446451
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1(c(c(on1)C)COC)C(=O)N1Cc2c(c(N3CCOCC3)ncn2)CC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C18H23N5O4/c1-12-14(10-25-2)16(21-27-12)18(24)23-4-3-13-15(9-23)19-11-20-17(13)22-5-7-26-8-6-22/h11H,3-10H2,1-2H3
• InChIKey: HSTLESIWAQOQQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{7-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine
• 别名: 7-{[4-(methoxymethyl)-5-methylisoxazol-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.4864764
• LogD (pH = 7.4): 0.5030802
• Log P: 0.50329614
• 摩尔折射率: 100.5975 cm^3
• 极化性: 36.474003 Å^3
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -2.22
• LOG S: -1.34
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 4