4-methyl-5-[4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 660369
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c1(C(=O)N2CCc3c(N4CCCC4)ncnc3CC2)c(nc(s1)N)C
• Canonical SMILES: Nc1nc(c(s1)C(=O)N1CCc2c(CC1)ncnc2N1CCCC1)C
• InChI: InChI=1S/C17H22N6OS/c1-11-14(25-17(18)21-11)16(24)23-8-4-12-13(5-9-23)19-10-20-15(12)22-6-2-3-7-22/h10H,2-9H2,1H3,(H2,18,21)
• InChIKey: UUTLOQFGFAKSSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.824929
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2693108
• LogD (pH = 7.4): 1.3161706
• Log P: 1.3167994
• 摩尔折射率: 99.7343 cm^3
• 极化性: 36.117725 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.03
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 2