4-(4-{[2-(oxolan-3-yl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide

• ChemBase编号: 513809
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(nc2c(c1NCCC1COCC1)CCNC2)c1ccc(C(=O)N)cc1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nc(NCCC2COCC2)c2c(n1)CNCC2
• InChI: InChI=1S/C20H25N5O2/c21-18(26)14-1-3-15(4-2-14)19-24-17-11-22-8-6-16(17)20(25-19)23-9-5-13-7-10-27-12-13/h1-4,13,22H,5-12H2,(H2,21,26)(H,23,24,25)
• InChIKey: PIGPOFRYZFOYLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(oxolan-3-yl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• IUPAC传统名: 4-(4-{[2-(oxolan-3-yl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• 别名: 4-(4-{[2-(tetrahydrofuran-3-yl)ethyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.997987
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.138146
• LogD (pH = 7.4): 0.6172333
• Log P: 1.4162599
• 摩尔折射率: 117.048 cm^3
• 极化性: 40.034904 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.0
• LOG S: -3.19
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 6