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

• ChemBase编号: 473184
• 分子式: C16H26N4S
• 平均质量: 306.46944
• 单一同位素质量: 306.18781785
• SMILES: c1(c2c(nc(n1)CC1CC1)CCNCC2)N(CCSC)C
• Canonical SMILES: CSCCN(c1nc(CC2CC2)nc2c1CCNCC2)C
• InChI: InChI=1S/C16H26N4S/c1-20(9-10-21-2)16-13-5-7-17-8-6-14(13)18-15(19-16)11-12-3-4-12/h12,17H,3-11H2,1-2H3
• InChIKey: VUTJRJBLOOWOOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-N-methyl-N-[2-(methylsulfanyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(cyclopropylmethyl)-N-methyl-N-[2-(methylsulfanyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(cyclopropylmethyl)-N-methyl-N-[2-(methylthio)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: 1
• LogD (pH = 5.5): -0.38933223
• LogD (pH = 7.4): 0.81998736
• Log P: 2.9417589
• 摩尔折射率: 91.9238 cm^3
• 极化性: 34.66783 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.08
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6