N2,N2-dimethyl-N4-[2-(1-methylpyrrolidin-2-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 756721
• 分子式: C16H28N6
• 平均质量: 304.43372
• 单一同位素质量: 304.23754493
• SMILES: n1c(nc2c(c1NCCC1N(CCC1)C)CCNC2)N(C)C
• Canonical SMILES: CN1CCCC1CCNc1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C16H28N6/c1-21(2)16-19-14-11-17-8-7-13(14)15(20-16)18-9-6-12-5-4-10-22(12)3/h12,17H,4-11H2,1-3H3,(H,18,19,20)
• InChIKey: VKZFVSOURFUIPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N4-[2-(1-methylpyrrolidin-2-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2-dimethyl-N4-[2-(1-methylpyrrolidin-2-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~-dimethyl-N~4~-[2-(1-methyl-2-pyrrolidinyl)ethyl]-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: 2
• LogD (pH = 5.5): -4.5315924
• LogD (pH = 7.4): -1.4437397
• Log P: 1.127679
• 摩尔折射率: 93.7353 cm^3
• 极化性: 34.425472 Å^3
• 极化表面积: 56.32 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: 2
• Log P: 1.82
• LOG S: -1.97
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5