4-amino-2-(morpholin-4-yl)-5-[2-(propan-2-yl)pyrimidin-4-yl]-5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-7-one

• ChemBase编号: 536793
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c12nc(nc(c1C(c1nc(ncc1)C(C)C)CC(=O)N2)N)N1CCOCC1
• Canonical SMILES: O=C1Nc2nc(nc(c2C(C1)c1ccnc(n1)C(C)C)N)N1CCOCC1
• InChI: InChI=1S/C18H23N7O2/c1-10(2)16-20-4-3-12(21-16)11-9-13(26)22-17-14(11)15(19)23-18(24-17)25-5-7-27-8-6-25/h3-4,10-11H,5-9H2,1-2H3,(H3,19,22,23,24,26)
• InChIKey: BVFPGYOSRXGUNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-(morpholin-4-yl)-5-[2-(propan-2-yl)pyrimidin-4-yl]-5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-7-one
• IUPAC传统名: 4-amino-5-(2-isopropylpyrimidin-4-yl)-2-(morpholin-4-yl)-5H,6H,8H-pyrido[2,3-d]pyrimidin-7-one
• 别名: 4-amino-5-(2-isopropylpyrimidin-4-yl)-2-morpholin-4-yl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one

理论计算性质

JChem

• Acid pKa: 11.72775
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.3256047
• LogD (pH = 7.4): 1.9674212
• Log P: 1.9873118
• 摩尔折射率: 104.3625 cm^3
• 极化性: 37.445408 Å^3
• 极化表面积: 119.15 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: 6
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.78
• 极化表面积: 119.15 Å^2
• 可自由旋转的化学键: 3