2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 399572
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1([nH]c(=O)c2c(n1)CCNCC2)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(c1nc2CCNCCc2c(=O)[nH]1)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H24N6O/c1-23(10-15-11-4-2-3-5-14(11)21-22-15)17-19-13-7-9-18-8-6-12(13)16(24)20-17/h18H,2-10H2,1H3,(H,21,22)(H,19,20,24)
• InChIKey: HKFJQWYFCVJWNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 8.792356
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6593754
• LogD (pH = 7.4): -1.5413505
• Log P: -0.3728628
• 摩尔折射率: 94.7951 cm^3
• 极化性: 34.94195 Å^3
• 极化表面积: 85.41 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: 3
• Log P: 0.37
• LOG S: -1.91
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 3