3-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 412782
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2c(c(N3CCOCC3)ncn2)CC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C19H23N5O3/c25-19(17-14-3-1-2-4-16(14)27-22-17)24-6-5-13-15(11-24)20-12-21-18(13)23-7-9-26-10-8-23/h12H,1-11H2
• InChIKey: AKNOIWBRIRAKRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 4-morpholin-4-yl-7-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-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): 1.6274862
• LogD (pH = 7.4): 1.6440899
• Log P: 1.644306
• 摩尔折射率: 101.3944 cm^3
• 极化性: 36.78289 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.57
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 2