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

• ChemBase编号: 711452
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c12c(nc(nc1CN(C(=O)CCC(N1CCOCC1)C)CC2)C)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)C)CCC(N1CCOCC1)C
• InChI: InChI=1S/C19H31N5O2/c1-14(23-9-11-26-12-10-23)5-6-18(25)24-8-7-16-17(13-24)20-15(2)21-19(16)22(3)4/h14H,5-13H2,1-4H3
• InChIKey: LYVQVVCQRNQULI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-(morpholin-4-yl)pentan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-(morpholin-4-yl)pentan-1-one
• 别名: N,N,2-trimethyl-7-(4-morpholin-4-ylpentanoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.86500776
• LogD (pH = 7.4): 0.953548
• Log P: 1.292904
• 摩尔折射率: 104.0668 cm^3
• 极化性: 39.195152 Å^3
• 极化表面积: 61.8 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: 0.58
• LOG S: -2.33
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5