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

• ChemBase编号: 409018
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)NC(c1nccc(c1)C)CC
• Canonical SMILES: CCC(c1nccc(c1)C)Nc1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C18H26N6/c1-5-14(15-10-12(2)6-9-20-15)21-17-13-7-8-19-11-16(13)22-18(23-17)24(3)4/h6,9-10,14,19H,5,7-8,11H2,1-4H3,(H,21,22,23)
• InChIKey: HTCOWKADRJHBEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.35234
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4312983
• LogD (pH = 7.4): 2.1712375
• Log P: 2.776491
• 摩尔折射率: 99.6322 cm^3
• 极化性: 36.71772 Å^3
• 极化表面积: 65.97 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: 2.51
• LOG S: -1.42
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5