N,N,2-trimethyl-7-(7-methyl-1-benzofuran-2-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 342695
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(oc2c(c1)cccc2C)C(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1cc2c(o1)c(C)ccc2
• InChI: InChI=1S/C20H22N4O2/c1-12-6-5-7-14-10-17(26-18(12)14)20(25)24-9-8-15-16(11-24)21-13(2)22-19(15)23(3)4/h5-7,10H,8-9,11H2,1-4H3
• InChIKey: OWNPVIOGJFTXJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0055497
• LogD (pH = 7.4): 3.1968079
• Log P: 3.1998875
• 摩尔折射率: 102.1204 cm^3
• 极化性: 38.487965 Å^3
• 极化表面积: 62.47 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: 1.51
• LOG S: -3.04
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2