N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 319639
• 分子式: C16H23N5S
• 平均质量: 317.45232
• 单一同位素质量: 317.16741676
• SMILES: n1c(c(sc1CCC)CNc1c2c(ncn1)CCNCC2)C
• Canonical SMILES: CCCc1nc(c(s1)CNc1ncnc2c1CCNCC2)C
• InChI: InChI=1S/C16H23N5S/c1-3-4-15-21-11(2)14(22-15)9-18-16-12-5-7-17-8-6-13(12)19-10-20-16/h10,17H,3-9H2,1-2H3,(H,18,19,20)
• InChIKey: FTWVUYCQHAWZKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(4-methyl-2-propyl-1,3-thiazol-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: 18.581648
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.235617
• LogD (pH = 7.4): -0.1335354
• Log P: 1.9489378
• 摩尔折射率: 91.8296 cm^3
• 极化性: 34.09693 Å^3
• 极化表面积: 62.73 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: 2
• Log P: 2.07
• LOG S: -2.27
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5