1-[2-(dimethylamino)-4-{[2-(4-methoxyphenyl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 528124
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(nc2c(c1NCCc1ccc(cc1)OC)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C20H27N5O2/c1-14(26)25-12-10-17-18(13-25)22-20(24(2)3)23-19(17)21-11-9-15-5-7-16(27-4)8-6-15/h5-8H,9-13H2,1-4H3,(H,21,22,23)
• InChIKey: ZVUAJNSZJGQWGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-{[2-(4-methoxyphenyl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-{[2-(4-methoxyphenyl)ethyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~4~-[2-(4-methoxyphenyl)ethyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.752441
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4596331
• LogD (pH = 7.4): 2.0329053
• Log P: 2.0489156
• 摩尔折射率: 109.0363 cm^3
• 极化性: 39.901043 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.75
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6