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

• ChemBase编号: 687792
• 分子式: C16H15ClN4S
• 平均质量: 330.8351
• 单一同位素质量: 330.07059518
• SMILES: c1(c(c2c(s1)cccc2)Cl)CNc1c2c(ncn1)CNCC2
• Canonical SMILES: Clc1c(CNc2ncnc3c2CCNC3)sc2c1cccc2
• InChI: InChI=1S/C16H15ClN4S/c17-15-11-3-1-2-4-13(11)22-14(15)8-19-16-10-5-6-18-7-12(10)20-9-21-16/h1-4,9,18H,5-8H2,(H,19,20,21)
• InChIKey: HGMXLJGABWPGGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.288301
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.84695446
• LogD (pH = 7.4): 2.5631654
• Log P: 3.1336625
• 摩尔折射率: 91.8066 cm^3
• 极化性: 35.403786 Å^3
• 极化表面积: 49.84 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: 2
• Log P: 4.02
• LOG S: -4.04
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 3