1-methyl-2-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-indole

• ChemBase编号: 850279
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1Cc2c(c(N3CCOCC3)ncn2)CC1
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C21H23N5O2/c1-24-18-5-3-2-4-15(18)12-19(24)21(27)26-7-6-16-17(13-26)22-14-23-20(16)25-8-10-28-11-9-25/h2-5,12,14H,6-11,13H2,1H3
• InChIKey: GRHYRHGZSHLSNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-indole
• IUPAC传统名: 1-methyl-2-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]indole
• 别名: 7-[(1-methyl-1H-indol-2-yl)carbonyl]-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9031817
• LogD (pH = 7.4): 1.9197856
• Log P: 1.9200015
• 摩尔折射率: 108.6714 cm^3
• 极化性: 41.189034 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.51
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 2