N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 383573
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c2c(ncn1)CNCC2)N(Cc1c(c(OC)ccc1)OCC)C
• Canonical SMILES: CCOc1c(cccc1OC)CN(c1ncnc2c1CCNC2)C
• InChI: InChI=1S/C18H24N4O2/c1-4-24-17-13(6-5-7-16(17)23-3)11-22(2)18-14-8-9-19-10-15(14)20-12-21-18/h5-7,12,19H,4,8-11H2,1-3H3
• InChIKey: NQGPHZBICRJRPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-(2-ethoxy-3-methoxybenzyl)-N-methyl-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: 1
• LogD (pH = 5.5): -0.08422007
• LogD (pH = 7.4): 1.6311703
• Log P: 2.1978846
• 摩尔折射率: 95.7874 cm^3
• 极化性: 36.067207 Å^3
• 极化表面积: 59.51 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.23
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 6