N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 365979
• 分子式: C18H20N6S
• 平均质量: 352.4566
• 单一同位素质量: 352.14701567
• SMILES: n1c(nc2c(c1NCc1cc3c(nsn3)cc1)CCNCC2)C1CC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCc1ccc2c(c1)nsn2)C1CC1
• InChI: InChI=1S/C18H20N6S/c1-4-15-16(24-25-23-15)9-11(1)10-20-18-13-5-7-19-8-6-14(13)21-17(22-18)12-2-3-12/h1,4,9,12,19H,2-3,5-8,10H2,(H,20,21,22)
• InChIKey: LDBHBDUJFKBWNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.589008
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.10420006
• LogD (pH = 7.4): 1.0941197
• Log P: 3.216631
• 摩尔折射率: 101.083 cm^3
• 极化性: 38.294273 Å^3
• 极化表面积: 75.62 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: 2
• Log P: 2.07
• LOG S: -2.53
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 4