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

• ChemBase编号: 393329
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1c(nc2c(c1NCC=C)CCN(C(=O)c1ncsc1)CC2)C1CC1
• Canonical SMILES: C=CCNc1nc(nc2c1CCN(CC2)C(=O)c1cscn1)C1CC1
• InChI: InChI=1S/C18H21N5OS/c1-2-7-19-17-13-5-8-23(18(24)15-10-25-11-20-15)9-6-14(13)21-16(22-17)12-3-4-12/h2,10-12H,1,3-9H2,(H,19,21,22)
• InChIKey: OVIGQAUKKGESDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.024212
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2901485
• LogD (pH = 7.4): 2.4786177
• Log P: 2.4816463
• 摩尔折射率: 100.2235 cm^3
• 极化性: 36.557674 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.23
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5