4-{7-[(4-methyl-1,3-thiazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}morpholine

• ChemBase编号: 751818
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(c2c(ncn1)CCN(Cc1nc(cs1)C)CC2)N1CCOCC1
• Canonical SMILES: Cc1csc(n1)CN1CCc2c(CC1)ncnc2N1CCOCC1
• InChI: InChI=1S/C17H23N5OS/c1-13-11-24-16(20-13)10-21-4-2-14-15(3-5-21)18-12-19-17(14)22-6-8-23-9-7-22/h11-12H,2-10H2,1H3
• InChIKey: HGVAGOCAPZWSND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-[(4-methyl-1,3-thiazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}morpholine
• IUPAC传统名: 4-{7-[(4-methyl-1,3-thiazol-2-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}morpholine
• 别名: 7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-morpholin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.46941987
• LogD (pH = 7.4): 1.1250627
• Log P: 1.4213088
• 摩尔折射率: 96.3079 cm^3
• 极化性: 36.004272 Å^3
• 极化表面积: 54.38 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: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.12
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 3