2-(ethoxymethyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 626317
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: c1(c2c(nc(n1)COCC)CCNCC2)N(Cc1c(nns1)C)C
• Canonical SMILES: CCOCc1nc2CCNCCc2c(n1)N(Cc1snnc1C)C
• InChI: InChI=1S/C16H24N6OS/c1-4-23-10-15-18-13-6-8-17-7-5-12(13)16(19-15)22(3)9-14-11(2)20-21-24-14/h17H,4-10H2,1-3H3
• InChIKey: TVUOZNADPDZLFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(ethoxymethyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(ethoxymethyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4467528
• LogD (pH = 7.4): -0.2429515
• Log P: 1.8299012
• 摩尔折射率: 97.3118 cm^3
• 极化性: 35.898117 Å^3
• 极化表面积: 76.06 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: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.23
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 6