3-methyl-1-(4-{[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)but-2-en-1-one

• ChemBase编号: 652689
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: n1nc(c(s1)CNc1c2c(ncn1)CCN(C(=O)C=C(C)C)CC2)C
• Canonical SMILES: CC(=CC(=O)N1CCc2c(CC1)ncnc2NCc1snnc1C)C
• InChI: InChI=1S/C17H22N6OS/c1-11(2)8-16(24)23-6-4-13-14(5-7-23)19-10-20-17(13)18-9-15-12(3)21-22-25-15/h8,10H,4-7,9H2,1-3H3,(H,18,19,20)
• InChIKey: BKWCLHNPUBQXIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(4-{[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)but-2-en-1-one
• IUPAC传统名: 3-methyl-1-(4-{[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)but-2-en-1-one
• 别名: 7-(3-methylbut-2-enoyl)-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

• Acid pKa: 17.441082
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5546901
• LogD (pH = 7.4): 1.6062454
• Log P: 1.6069449
• 摩尔折射率: 101.4197 cm^3
• 极化性: 36.645947 Å^3
• 极化表面积: 83.9 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.49
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 4