4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-N,N-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 686967
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: n1c(N2CC(n3nc(cc3C)C)C2)c2c(nc1N(C)C)CCNCC2
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)c1nc(nc2c1CCNCC2)N(C)C
• InChI: InChI=1S/C18H27N7/c1-12-9-13(2)25(22-12)14-10-24(11-14)17-15-5-7-19-8-6-16(15)20-18(21-17)23(3)4/h9,14,19H,5-8,10-11H2,1-4H3
• InChIKey: UCSKTNQFAODNCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-N,N-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-N,N-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-N,N-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5397336
• LogD (pH = 7.4): -0.25645402
• Log P: 1.9045433
• 摩尔折射率: 113.0086 cm^3
• 极化性: 37.148865 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.93
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 3