N-cyclopropyl-7-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 491370
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(nc(cs1)C(C)C)C(=O)N1CCc2c(ncnc2CC1)NC1CC1
• Canonical SMILES: O=C(c1scc(n1)C(C)C)N1CCc2c(CC1)ncnc2NC1CC1
• InChI: InChI=1S/C18H23N5OS/c1-11(2)15-9-25-17(22-15)18(24)23-7-5-13-14(6-8-23)19-10-20-16(13)21-12-3-4-12/h9-12H,3-8H2,1-2H3,(H,19,20,21)
• InChIKey: GYOLAMOFSMZSJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-7-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-cyclopropyl-7-(4-isopropyl-1,3-thiazole-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-cyclopropyl-7-[(4-isopropyl-1,3-thiazol-2-yl)carbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.203768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3200252
• LogD (pH = 7.4): 2.3738716
• Log P: 2.3746042
• 摩尔折射率: 99.8905 cm^3
• 极化性: 36.804752 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.81
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4