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

• ChemBase编号: 858115
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n1n(c2c(c1CNc1c3c(ncn1)CCNCC3)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNc1ncnc3c1CCNCC3)nn2C
• InChI: InChI=1S/C18H22N6/c1-12-3-4-17-14(9-12)16(23-24(17)2)10-20-18-13-5-7-19-8-6-15(13)21-11-22-18/h3-4,9,11,19H,5-8,10H2,1-2H3,(H,20,21,22)
• InChIKey: GOBAZYUKZAGSMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.027185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3833895
• LogD (pH = 7.4): -0.28248143
• Log P: 1.7997974
• 摩尔折射率: 108.3271 cm^3
• 极化性: 36.961796 Å^3
• 极化表面积: 67.66 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: 2
• Log P: 1.83
• LOG S: -2.11
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 3