N2,N2-dimethyl-N4-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 611358
• 分子式: C18H25N5S
• 平均质量: 343.4896
• 单一同位素质量: 343.18306683
• SMILES: n1c(nc2c(c1NCc1c3c(sc1)CCCC3)CCNC2)N(C)C
• Canonical SMILES: CN(c1nc(NCc2csc3c2CCCC3)c2c(n1)CNCC2)C
• InChI: InChI=1S/C18H25N5S/c1-23(2)18-21-15-10-19-8-7-14(15)17(22-18)20-9-12-11-24-16-6-4-3-5-13(12)16/h11,19H,3-10H2,1-2H3,(H,20,21,22)
• InChIKey: OYMFMTBLBBQMBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 4.03
• LOG S: -4.14
• 极化表面积: 53.08 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.25419
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3421495
• LogD (pH = 7.4): 3.066801
• Log P: 3.6731188
• 摩尔折射率: 102.7783 cm^3
• 极化性: 37.294838 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4