1-(2-methyl-4-{[2-(morpholin-4-yl)butyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 670111
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c12c(nc(nc1CN(C(=O)C)CC2)C)NCC(N1CCOCC1)CC
• Canonical SMILES: CCC(N1CCOCC1)CNc1nc(C)nc2c1CCN(C2)C(=O)C
• InChI: InChI=1S/C18H29N5O2/c1-4-15(22-7-9-25-10-8-22)11-19-18-16-5-6-23(14(3)24)12-17(16)20-13(2)21-18/h15H,4-12H2,1-3H3,(H,19,20,21)
• InChIKey: QBZIJDYDLAJMQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-4-{[2-(morpholin-4-yl)butyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(2-methyl-4-{[2-(morpholin-4-yl)butyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-2-methyl-N-(2-morpholin-4-ylbutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.282516
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.626778
• LogD (pH = 7.4): 0.6876089
• Log P: 0.7857456
• 摩尔折射率: 99.4917 cm^3
• 极化性: 37.35769 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.2
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5