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

• ChemBase编号: 398443
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1c(nc2c(c1NCCN1CCOCC1)CCNC2)c1ccc(C(=O)N)cc1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nc(NCCN2CCOCC2)c2c(n1)CNCC2
• InChI: InChI=1S/C20H26N6O2/c21-18(27)14-1-3-15(4-2-14)19-24-17-13-22-6-5-16(17)20(25-19)23-7-8-26-9-11-28-12-10-26/h1-4,22H,5-13H2,(H2,21,27)(H,23,24,25)
• InChIKey: ZITAMDMQGSUOKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997971
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.7547827
• LogD (pH = 7.4): -0.061533462
• Log P: 0.7820216
• 摩尔折射率: 120.8481 cm^3
• 极化性: 41.56272 Å^3
• 极化表面积: 105.4 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: 6
• 质子供体: 3
• Log P: -0.72
• LOG S: -2.68
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 6