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

• ChemBase编号: 537670
• 分子式: C18H22ClN7
• 平均质量: 371.86718
• 单一同位素质量: 371.16252142
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(c1nc(nc2c1CCNC2)N(C)C)C
• InChI: InChI=1S/C18H22ClN7/c1-25(2)18-23-15-9-20-7-6-12(15)17(24-18)26(3)10-16-21-13-5-4-11(19)8-14(13)22-16/h4-5,8,20H,6-7,9-10H2,1-3H3,(H,21,22)
• InChIKey: MZPBBCAWLMEDDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.369334
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.50256085
• LogD (pH = 7.4): 2.304549
• Log P: 2.9067185
• 摩尔折射率: 105.5293 cm^3
• 极化性: 40.194176 Å^3
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.17
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 4