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

• ChemBase编号: 330809
• 分子式: C16H24N6S
• 平均质量: 332.46696
• 单一同位素质量: 332.1783158
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)N(C)C)CCc1scnc1C
• InChI: InChI=1S/C16H24N6S/c1-11-14(23-10-18-11)6-8-22(4)15-12-5-7-17-9-13(12)19-16(20-15)21(2)3/h10,17H,5-9H2,1-4H3
• InChIKey: YFLIPIPVWRKRER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.17381641
• LogD (pH = 7.4): 1.5515206
• Log P: 2.1545126
• 摩尔折射率: 96.9364 cm^3
• 极化性: 35.31985 Å^3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: 1.95
• LOG S: -2.28
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1