2-methyl-N-[2-(3-methylthiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 615622
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCc1c(ccs1)C
• Canonical SMILES: Cc1nc(NCCc2sccc2C)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H22N4S/c1-11-6-10-21-15(11)5-9-18-16-13-3-7-17-8-4-14(13)19-12(2)20-16/h6,10,17H,3-5,7-9H2,1-2H3,(H,18,19,20)
• InChIKey: SMUHTYRWUQNYGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(3-methylthiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-N-[2-(3-methylthiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-N-[2-(3-methyl-2-thienyl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.32712376
• LogD (pH = 7.4): 0.9230339
• Log P: 3.0545585
• 摩尔折射率: 89.9979 cm^3
• 极化性: 33.05043 Å^3
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -3.0
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 4