N2,N2,N4-trimethyl-N4-[(1-phenylpyrrolidin-3-yl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 605280
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)N(C)C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H30N6/c1-25(2)21-23-19-13-22-11-9-18(19)20(24-21)26(3)14-16-10-12-27(15-16)17-7-5-4-6-8-17/h4-8,16,22H,9-15H2,1-3H3
• InChIKey: QDQIXUGLBLITOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,N4-trimethyl-N4-[(1-phenylpyrrolidin-3-yl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,N4-trimethyl-N4-[(1-phenylpyrrolidin-3-yl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,N~4~-trimethyl-N~4~-[(1-phenylpyrrolidin-3-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7159131
• LogD (pH = 7.4): 2.589031
• Log P: 3.194291
• 摩尔折射率: 113.9422 cm^3
• 极化性: 41.797092 Å^3
• 极化表面积: 47.53 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.35
• 极化表面积: 47.53 Å^2
• 可自由旋转的化学键: 5