7-(4-methoxy-3-methylbenzoyl)-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 314549
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1cc(c(cc1)OC)C)CC2)N(C)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C23H25N5O2/c1-15-13-17(5-6-20(15)30-4)23(29)28-12-9-18-19(14-28)25-21(26-22(18)27(2)3)16-7-10-24-11-8-16/h5-8,10-11,13H,9,12,14H2,1-4H3
• InChIKey: XTGKTRBAABRLAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-methoxy-3-methylbenzoyl)-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(4-methoxy-3-methylbenzoyl)-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(4-methoxy-3-methylbenzoyl)-N,N-dimethyl-2-pyridin-4-yl-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): 3.4347434
• LogD (pH = 7.4): 3.4621227
• Log P: 3.4624825
• 摩尔折射率: 128.4948 cm^3
• 极化性: 44.234318 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -4.06
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4