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

• ChemBase编号: 829003
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: n1c(c2c(nc1N)CNCC2)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Nc1nc(NCc2nc(C)c3c(n2)CCCC3)c2c(n1)CNCC2
• InChI: InChI=1S/C17H23N7/c1-10-11-4-2-3-5-13(11)22-15(21-10)9-20-16-12-6-7-19-8-14(12)23-17(18)24-16/h19H,2-9H2,1H3,(H3,18,20,23,24)
• InChIKey: DUYGLJABPFXRDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.881128
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.8443366
• LogD (pH = 7.4): 0.89459854
• Log P: 1.5097128
• 摩尔折射率: 96.3489 cm^3
• 极化性: 34.951267 Å^3
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.42
• LOG S: -1.78
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 3