N-methyl-2-phenyl-N-[2-(pyridin-2-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 538155
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C21H23N5/c1-26(14-11-17-9-5-6-12-23-17)21-18-10-13-22-15-19(18)24-20(25-21)16-7-3-2-4-8-16/h2-9,12,22H,10-11,13-15H2,1H3
• InChIKey: FSIMDUBZLYFGPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-phenyl-N-[2-(pyridin-2-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-2-phenyl-N-[2-(pyridin-2-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-methyl-2-phenyl-N-(2-pyridin-2-ylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98339486
• LogD (pH = 7.4): 2.9826245
• Log P: 3.7838292
• 摩尔折射率: 115.5438 cm^3
• 极化性: 40.36586 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -1.3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5