1-[2-(dimethylamino)-4-[2-(2-methoxyethyl)morpholin-4-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 706230
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)N1CC(OCC1)CCOC
• Canonical SMILES: COCCC1OCCN(C1)c1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C18H29N5O3/c1-13(24)22-7-5-15-16(12-22)19-18(21(2)3)20-17(15)23-8-10-26-14(11-23)6-9-25-4/h14H,5-12H2,1-4H3
• InChIKey: MJDVSOZVRDGWOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-[2-(2-methoxyethyl)morpholin-4-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-[2-(2-methoxyethyl)morpholin-4-yl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-4-[2-(2-methoxyethyl)morpholin-4-yl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.20291825
• LogD (pH = 7.4): 0.67180514
• Log P: 0.6829691
• 摩尔折射率: 102.0939 cm^3
• 极化性: 37.771492 Å^3
• 极化表面积: 71.03 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: 0
• Log P: 0.47
• LOG S: -2.25
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5