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

• ChemBase编号: 823715
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(C(=O)N2CCc3c(nc(nc3CC2)C)NC2CC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)NC1CC1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C18H23N5OS/c1-10-16(25-12(3)19-10)18(24)23-8-6-14-15(7-9-23)20-11(2)21-17(14)22-13-4-5-13/h13H,4-9H2,1-3H3,(H,20,21,22)
• InChIKey: RFDNWESMSALCAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.571074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2951193
• LogD (pH = 7.4): 1.6881964
• Log P: 1.6964632
• 摩尔折射率: 100.0611 cm^3
• 极化性: 36.648914 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.78
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3