4-(4-ethyl-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-2-yl)morpholine

• ChemBase编号: 550930
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(nc(c2c3c(n(cc3)C)ncc2)cc(n1)CC)N1CCOCC1
• Canonical SMILES: CCc1nc(nc(c1)c1ccnc2c1ccn2C)N1CCOCC1
• InChI: InChI=1S/C18H21N5O/c1-3-13-12-16(21-18(20-13)23-8-10-24-11-9-23)14-4-6-19-17-15(14)5-7-22(17)2/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: YRBLTTIHKRVWBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-2-yl)morpholine
• IUPAC传统名: 4-(4-ethyl-6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyrimidin-2-yl)morpholine
• 别名: 4-[6-ethyl-2-(4-morpholinyl)-4-pyrimidinyl]-1-methyl-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9389393
• LogD (pH = 7.4): 2.9550653
• Log P: 2.9552743
• 摩尔折射率: 93.9329 cm^3
• 极化性: 36.986515 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.57
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3