N-(1-benzothiophen-2-ylmethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 538096
• 分子式: C18H20N4S
• 平均质量: 324.4432
• 单一同位素质量: 324.14086766
• SMILES: c1(nc(nc2c1CCNCC2)C)NCc1sc2c(c1)cccc2
• Canonical SMILES: Cc1nc(NCc2cc3c(s2)cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H20N4S/c1-12-21-16-7-9-19-8-6-15(16)18(22-12)20-11-14-10-13-4-2-3-5-17(13)23-14/h2-5,10,19H,6-9,11H2,1H3,(H,20,21,22)
• InChIKey: QYMALHBNRNASOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(1-benzothien-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.991947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.028594784
• LogD (pH = 7.4): 1.2721375
• Log P: 3.4022522
• 摩尔折射率: 96.3256 cm^3
• 极化性: 37.05786 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: 3.34
• LOG S: -3.41
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 3