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

• ChemBase编号: 770075
• 分子式: C16H21N7OS
• 平均质量: 359.44924
• 单一同位素质量: 359.15282933
• SMILES: s1c(nnc1N)CC(=O)N1CCc2c(nc(nc2CC1)C)NCC=C
• Canonical SMILES: C=CCNc1nc(C)nc2c1CCN(CC2)C(=O)Cc1nnc(s1)N
• InChI: InChI=1S/C16H21N7OS/c1-3-6-18-15-11-4-7-23(8-5-12(11)19-10(2)20-15)14(24)9-13-21-22-16(17)25-13/h3H,1,4-9H2,2H3,(H2,17,22)(H,18,19,20)
• InChIKey: XYMYUMHMHARYNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-{2-methyl-4-[(prop-2-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one
• IUPAC传统名: 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[2-methyl-4-(prop-2-en-1-ylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: N-allyl-7-[(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 14.154533
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.3354698
• LogD (pH = 7.4): 0.72386664
• Log P: 0.73200303
• 摩尔折射率: 101.0214 cm^3
• 极化性: 35.95772 Å^3
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.85
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 5