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

• ChemBase编号: 431881
• 分子式: C18H28N6S
• 平均质量: 360.52012
• 单一同位素质量: 360.20961593
• SMILES: n1c(nc2c(c1NCC(c1c(ccs1)C)N(C)C)CCNC2)N(C)C
• Canonical SMILES: CN(C(c1sccc1C)CNc1nc(nc2c1CCNC2)N(C)C)C
• InChI: InChI=1S/C18H28N6S/c1-12-7-9-25-16(12)15(23(2)3)11-20-17-13-6-8-19-10-14(13)21-18(22-17)24(4)5/h7,9,15,19H,6,8,10-11H2,1-5H3,(H,20,21,22)
• InChIKey: CMTCENAKZNQRMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.268406
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5813823
• LogD (pH = 7.4): 0.81931627
• Log P: 2.8126976
• 摩尔折射率: 107.8726 cm^3
• 极化性: 39.631535 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -3.4
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6