N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 660759
• 分子式: C17H17ClN4S
• 平均质量: 344.86168
• 单一同位素质量: 344.08624524
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN(c1c2c(ncn1)CNCC2)C
• Canonical SMILES: CN(c1ncnc2c1CCNC2)Cc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C17H17ClN4S/c1-22(17-11-6-7-19-8-13(11)20-10-21-17)9-15-16(18)12-4-2-3-5-14(12)23-15/h2-5,10,19H,6-9H2,1H3
• InChIKey: RQTQAJPEOZQCAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(3-chloro-1-benzothien-2-yl)methyl]-N-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4870236
• LogD (pH = 7.4): 3.2023778
• Log P: 3.768928
• 摩尔折射率: 96.0414 cm^3
• 极化性: 37.24493 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.42
• LOG S: -4.48
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3